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COMGENEX-ZINC04917377

 MMsINC code: MMs01168366
Type: Tautomer
Formula: C26H30N2O3
SMILES:   o1c(ccc1CN(Cc1cc(OC)ccc1)Cc1ccccc1)C(=O)N1CCCCC1
InChI:   InChI=1/C26H30N2O3/c1-30-23-12-8-11-22(17-23)19-27(18-21-9-4-2-5-10-21)20-24-13-14-25(31-24)26(29)28-15-6-3-7-16-28/h2,4-5,8-14,17H,3,6-7,15-16,18-20H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.537 g/mol  logS: -5.54129  SlogP: 5.9159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120766  Sterimol/B1: 2.25498  Sterimol/B2: 3.58033  Sterimol/B3: 4.7793
  Sterimol/B4: 11.6381  Sterimol/L: 16.2068 
 
 Surface and Volume Properties
  Accessible surface: 716.568  Positive charged surface: 491.603  Negative charged surface: 224.964  Volume: 425.5
  Hydrophobic surface: 661.414  Hydrophilic surface: 55.154
 
 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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Parent related molecule:


MMs01168365
COMGENEX-ZINC04917377