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COMGENEX-ZINC06722367

 MMsINC code: MMs01193014
Type: Neutral
Formula: C27H29N3O2
SMILES:   O(C)c1cc2c([nH]cc2C(C(C)c2ccccc2)CC(=O)NCCc2ncccc2)cc1
InChI:   InChI=1/C27H29N3O2/c1-19(20-8-4-3-5-9-20)23(17-27(31)29-15-13-21-10-6-7-14-28-21)25-18-30-26-12-11-22(32-2)16-24(25)26/h3-12,14,16,18-19,23,30H,13,15,17H2,1-2H3,(H,29,31)/t19-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.5531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.548 g/mol  logS: -5.07143  SlogP: 5.20777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104261  Sterimol/B1: 2.13007  Sterimol/B2: 2.91105  Sterimol/B3: 6.23257
  Sterimol/B4: 10.8445  Sterimol/L: 18.9669 
 
 Surface and Volume Properties
  Accessible surface: 746.253  Positive charged surface: 528.604  Negative charged surface: 217.398  Volume: 437.125
  Hydrophobic surface: 644.749  Hydrophilic surface: 101.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.