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COMGENEX-ZINC06662974

 MMsINC code: MMs01176084
Type: Neutral
Formula: C27H28N2O2
SMILES:   O1CCc2cc(ccc12)C(=O)N(Cc1ncccc1)C1CCC(CC1)c1ccccc1
InChI:   InChI=1/C27H28N2O2/c30-27(23-11-14-26-22(18-23)15-17-31-26)29(19-24-8-4-5-16-28-24)25-12-9-21(10-13-25)20-6-2-1-3-7-20/h1-8,11,14,16,18,21,25H,9-10,12-13,15,17,19H2/t21-,25-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=316.51 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.533 g/mol  logS: -5.29525  SlogP: 5.65167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794515  Sterimol/B1: 3.25392  Sterimol/B2: 4.24905  Sterimol/B3: 4.58024
  Sterimol/B4: 10.8423  Sterimol/L: 16.86 
 
 Surface and Volume Properties
  Accessible surface: 678.79  Positive charged surface: 452.792  Negative charged surface: 225.998  Volume: 411.875
  Hydrophobic surface: 634.895  Hydrophilic surface: 43.895
 
 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.