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COMGENEX-ZINC06682560

 MMsINC code: MMs01180686
Type: Neutral
Formula: C28H24N2O2
SMILES:   O1CCc2cc(ccc12)C(=O)N(Cc1cc(ccc1)-c1ccccc1)Cc1ncccc1
InChI:   InChI=1/C28H24N2O2/c31-28(25-12-13-27-24(18-25)14-16-32-27)30(20-26-11-4-5-15-29-26)19-21-7-6-10-23(17-21)22-8-2-1-3-9-22/h1-13,15,17-18H,14,16,19-20H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.512 g/mol  logS: -6.51623  SlogP: 6.05887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662701  Sterimol/B1: 2.46333  Sterimol/B2: 4.968  Sterimol/B3: 5.2938
  Sterimol/B4: 7.83126  Sterimol/L: 19.0292 
 
 Surface and Volume Properties
  Accessible surface: 704.409  Positive charged surface: 421.764  Negative charged surface: 272.372  Volume: 419.25
  Hydrophobic surface: 652.381  Hydrophilic surface: 52.028
 
 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.