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ANALYTICONDISCOVERY-ZINC08297313

 MMsINC code: MMs00039780
Type: Neutral
Formula: C24H31N5O4
SMILES:   O1C2C(OCC2NC(=O)NC2CCCCC2)C(Nc2nc(ccn2)-c2ccc(OC)cc2)C1
InChI:   InChI=1/C24H31N5O4/c1-31-17-9-7-15(8-10-17)18-11-12-25-23(27-18)28-19-13-32-22-20(14-33-21(19)22)29-24(30)26-16-5-3-2-4-6-16/h7-12,16,19-22H,2-6,13-14H2,1H3,(H,25,27,28)(H2,26,29,30)/t19-,20-,21+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.543 g/mol  logS: -5.19939  SlogP: 2.7308  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0184543  Sterimol/B1: 2.85603  Sterimol/B2: 3.32091  Sterimol/B3: 4.0846
  Sterimol/B4: 7.58744  Sterimol/L: 26.2205 
 
 Surface and Volume Properties
  Accessible surface: 792.211  Positive charged surface: 611.787  Negative charged surface: 174.459  Volume: 435
  Hydrophobic surface: 651.666  Hydrophilic surface: 140.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.