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COMGENEX-ZINC06835208

 MMsINC code: MMs01214071
Type: Neutral
Formula: C24H28N2O3
SMILES:   O1CC(N(C(=O)c2ccccc2)C12CCCCC2)C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C24H28N2O3/c1-18(19-11-5-2-6-12-19)25-22(27)21-17-29-24(15-9-4-10-16-24)26(21)23(28)20-13-7-3-8-14-20/h2-3,5-8,11-14,18,21H,4,9-10,15-17H2,1H3,(H,25,27)/t18-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=239.053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.499 g/mol  logS: -5.51128  SlogP: 4.1609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11797  Sterimol/B1: 2.13952  Sterimol/B2: 3.39079  Sterimol/B3: 6.16993
  Sterimol/B4: 7.5157  Sterimol/L: 16.4711 
 
 Surface and Volume Properties
  Accessible surface: 609.515  Positive charged surface: 404.468  Negative charged surface: 205.047  Volume: 387
  Hydrophobic surface: 564.64  Hydrophilic surface: 44.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.