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ANALYTICONDISCOVERY-ZINC04235928

 MMsINC code: MMs00031673
Type: Neutral
Formula: C27H23N3O6
SMILES:   O1c2cc(ccc2OC1)-c1cc2c(NC(=O)C3N(CCN(C3)C(=O)COc3ccccc3)C2=O
)cc1
InChI:   InChI=1/C27H23N3O6/c31-25(15-34-19-4-2-1-3-5-19)29-10-11-30-22(14-29)26(32)28-21-8-6-17(12-20(21)27(30)33)18-7-9-23-24(13-18)36-16-35-23/h1-9,12-13,22H,10-11,14-16H2,(H,28,32)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=192.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.496 g/mol  logS: -6.21757  SlogP: 2.7664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411216  Sterimol/B1: 2.65807  Sterimol/B2: 4.20031  Sterimol/B3: 4.22934
  Sterimol/B4: 8.745  Sterimol/L: 22.9872 
 
 Surface and Volume Properties
  Accessible surface: 748.752  Positive charged surface: 448.619  Negative charged surface: 290.96  Volume: 433
  Hydrophobic surface: 561.286  Hydrophilic surface: 187.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.