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COMGENEX-ZINC04527512

 MMsINC code: MMs01145476
Type: Neutral
Formula: C27H32N2O2
SMILES:   O(C(=O)c1ccccc1CN(Cc1n(ccc1)Cc1ccccc1)C1CCCCC1)C
InChI:   InChI=1/C27H32N2O2/c1-31-27(30)26-17-9-8-13-23(26)20-29(24-14-6-3-7-15-24)21-25-16-10-18-28(25)19-22-11-4-2-5-12-22/h2,4-5,8-13,16-18,24H,3,6-7,14-15,19-21H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.565 g/mol  logS: -5.13515  SlogP: 6.4571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.290412  Sterimol/B1: 2.10504  Sterimol/B2: 2.26776  Sterimol/B3: 7.89169
  Sterimol/B4: 9.77954  Sterimol/L: 15.809 
 
 Surface and Volume Properties
  Accessible surface: 658.684  Positive charged surface: 462.491  Negative charged surface: 196.193  Volume: 432.125
  Hydrophobic surface: 621.583  Hydrophilic surface: 37.101
 
 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


MMs01145477
COMGENEX-ZINC04527512