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ANALYTICONDISCOVERY-ZINC08299962

MMsINC code: MMs00041290

Type: Neutral
Formula: C31H31N5O5
SMILES:   O1C2C(OCC2NC(=O)Nc2cc(OC)cc(OC)c2)C(Nc2nc(ccn2)-c2ccc(cc2)-c
2ccccc2)C1
InChI:   InChI=1/C31H31N5O5/c1-38-23-14-22(15-24(16-23)39-2)33-31(37)36-27-18-41-28-26(17-40-29(27)28)35-30-32-13-12-25(34-30)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h3-16,26-29H,17-18H2,1-2H3,(H,32,34,35)(H2,33,36,37)/t26-,27-,28+,29+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=145.068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 553.619 g/mol  logS: -8.02887  SlogP: 4.5962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00952302  Sterimol/B1: 2.55209  Sterimol/B2: 4.69374  Sterimol/B3: 4.78632
  Sterimol/B4: 7.4603  Sterimol/L: 28.7201 
 
 Surface and Volume Properties
  Accessible surface: 918.276  Positive charged surface: 631.786  Negative charged surface: 269.266  Volume: 522.125
  Hydrophobic surface: 766.223  Hydrophilic surface: 152.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.