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COMGENEX-ZINC06662977

 MMsINC code: MMs01176087
Type: Neutral
Formula: C26H23N3O2
SMILES:   O1CCc2cc(ccc12)C(=O)N(Cc1nccn1C)c1cc(ccc1)-c1ccccc1
InChI:   InChI=1/C26H23N3O2/c1-28-14-13-27-25(28)18-29(26(30)22-10-11-24-21(16-22)12-15-31-24)23-9-5-8-20(17-23)19-6-3-2-4-7-19/h2-11,13-14,16-17H,12,15,18H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.489 g/mol  logS: -6.00746  SlogP: 5.49457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147642  Sterimol/B1: 2.53123  Sterimol/B2: 4.54289  Sterimol/B3: 5.72202
  Sterimol/B4: 8.32655  Sterimol/L: 18.3904 
 
 Surface and Volume Properties
  Accessible surface: 671.743  Positive charged surface: 430.89  Negative charged surface: 231.544  Volume: 402
  Hydrophobic surface: 601.851  Hydrophilic surface: 69.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.