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COMGENEX-ZINC04717097

 MMsINC code: MMs01154760
Type: Neutral
Formula: C26H32N2O2
SMILES:   O(C(=O)c1cc(ccc1)CN(Cc1n(ccc1)Cc1cc(ccc1)C)CC(C)C)C
InChI:   InChI=1/C26H32N2O2/c1-20(2)16-27(17-23-10-6-11-24(15-23)26(29)30-4)19-25-12-7-13-28(25)18-22-9-5-8-21(3)14-22/h5-15,20H,16-19H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.554 g/mol  logS: -4.86868  SlogP: 6.08882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209141  Sterimol/B1: 2.66928  Sterimol/B2: 3.37779  Sterimol/B3: 6.85163
  Sterimol/B4: 10.2408  Sterimol/L: 15.8019 
 
 Surface and Volume Properties
  Accessible surface: 697.767  Positive charged surface: 460.41  Negative charged surface: 237.357  Volume: 431.25
  Hydrophobic surface: 590.025  Hydrophilic surface: 107.742
 
 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


MMs01154761
COMGENEX-ZINC04717097