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COMGENEX-ZINC04920678

 MMsINC code: MMs01169018
Type: Neutral
Formula: C27H34N2O2
SMILES:   O(C(=O)c1ccccc1CN(Cc1n(ccc1)Cc1ccccc1C)CCC(C)C)C
InChI:   InChI=1/C27H34N2O2/c1-21(2)15-17-28(18-24-12-7-8-14-26(24)27(30)31-4)20-25-13-9-16-29(25)19-23-11-6-5-10-22(23)3/h5-14,16,21H,15,17-20H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.581 g/mol  logS: -5.69735  SlogP: 6.47892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2835  Sterimol/B1: 4.90114  Sterimol/B2: 5.47749  Sterimol/B3: 7.2196
  Sterimol/B4: 7.29596  Sterimol/L: 15.1281 
 
 Surface and Volume Properties
  Accessible surface: 687.945  Positive charged surface: 440.398  Negative charged surface: 247.547  Volume: 441
  Hydrophobic surface: 613.186  Hydrophilic surface: 74.759
 
 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: 1
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Ions/Tautomers related molecules


MMs01169019
COMGENEX-ZINC04920678