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PUBCHEM-ZINC06579611

 MMsINC code: MMs03806647
Type: Neutral
Formula: C27H34N2O2
SMILES:   OC1C(N(CC2CC2)C(=O)N(CC2CC2)C1CCc1ccccc1)Cc1ccccc1
InChI:   InChI=1/C27H34N2O2/c30-26-24(16-15-20-7-3-1-4-8-20)28(18-22-11-12-22)27(31)29(19-23-13-14-23)25(26)17-21-9-5-2-6-10-21/h1-10,22-26,30H,11-19H2/t24-,25-,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.581 g/mol  logS: -4.45658  SlogP: 4.51754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.297658  Sterimol/B1: 3.33964  Sterimol/B2: 5.72187  Sterimol/B3: 6.87372
  Sterimol/B4: 9.33604  Sterimol/L: 15.7885 
 
 Surface and Volume Properties
  Accessible surface: 732.411  Positive charged surface: 461.67  Negative charged surface: 270.741  Volume: 442.625
  Hydrophobic surface: 614.457  Hydrophilic surface: 117.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.