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ENAMINE-ZINC06529096

 MMsINC code: MMs01667631
Type: Neutral
Formula: C29H36N2O
SMILES:   O=C(N1CCN(CC1)C(c1ccccc1)c1ccccc1)CC12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C29H36N2O/c32-27(21-29-18-22-15-23(19-29)17-24(16-22)20-29)30-11-13-31(14-12-30)28(25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-10,22-24,28H,11-21H2/t22-,23+,24-,29-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.62 g/mol  logS: -7.77964  SlogP: 5.6222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723492  Sterimol/B1: 2.42082  Sterimol/B2: 3.49965  Sterimol/B3: 4.18083
  Sterimol/B4: 9.24253  Sterimol/L: 17.692 
 
 Surface and Volume Properties
  Accessible surface: 710.809  Positive charged surface: 518.462  Negative charged surface: 192.347  Volume: 444.25
  Hydrophobic surface: 698.074  Hydrophilic surface: 12.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs01667632
ENAMINE-ZINC06529096