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CHEMBRIDGE-ZINC04676681

 MMsINC code: MMs00776030
Type: Neutral
Formula: C27H32N2O2
SMILES:   O(Cc1ccccc1)c1ccc(cc1OC)CN1CCN(CC1)c1cccc(C)c1C
InChI:   InChI=1/C27H32N2O2/c1-21-8-7-11-25(22(21)2)29-16-14-28(15-17-29)19-24-12-13-26(27(18-24)30-3)31-20-23-9-5-4-6-10-23/h4-13,18H,14-17,19-20H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=193.341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.565 g/mol  logS: -5.62997  SlogP: 5.74604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0766408  Sterimol/B1: 2.95427  Sterimol/B2: 3.71133  Sterimol/B3: 5.35465
  Sterimol/B4: 7.80218  Sterimol/L: 21.7726 
 
 Surface and Volume Properties
  Accessible surface: 766.882  Positive charged surface: 536.442  Negative charged surface: 230.44  Volume: 434
  Hydrophobic surface: 733.878  Hydrophilic surface: 33.004
 
 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: 1
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Ions/Tautomers related molecules


MMs00776031
CHEMBRIDGE-ZINC04676681