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COMGENEX-ZINC04379895

 MMsINC code: MMs01135308
Type: Neutral
Formula: C22H32N2O
SMILES:   O=C(N(Cc1ccccc1)C12CC3CC(C1)CC(C2)C3)NCCCC
InChI:   InChI=1/C22H32N2O/c1-2-3-9-23-21(25)24(16-17-7-5-4-6-8-17)22-13-18-10-19(14-22)12-20(11-18)15-22/h4-8,18-20H,2-3,9-16H2,1H3,(H,23,25)/t18-,19+,20-,22-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.8233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.511 g/mol  logS: -5.13692  SlogP: 5.2335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166636  Sterimol/B1: 3.27474  Sterimol/B2: 4.8476  Sterimol/B3: 6.25606
  Sterimol/B4: 6.62602  Sterimol/L: 14.9865 
 
 Surface and Volume Properties
  Accessible surface: 591.973  Positive charged surface: 434.505  Negative charged surface: 157.468  Volume: 359.125
  Hydrophobic surface: 542.212  Hydrophilic surface: 49.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.