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COMGENEX-ZINC04508784

 MMsINC code: MMs01143263
Type: Neutral
Formula: C25H24N2O3
SMILES:   O1CC(=O)N(c2cc(ccc12)C)Cc1cc(ccc1)C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C25H24N2O3/c1-17-11-12-23-22(13-17)27(24(28)16-30-23)15-19-7-6-10-21(14-19)25(29)26-18(2)20-8-4-3-5-9-20/h3-14,18H,15-16H2,1-2H3,(H,26,29)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.478 g/mol  logS: -6.16326  SlogP: 4.77352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073702  Sterimol/B1: 2.34083  Sterimol/B2: 2.55823  Sterimol/B3: 5.36436
  Sterimol/B4: 9.42147  Sterimol/L: 18.1668 
 
 Surface and Volume Properties
  Accessible surface: 681.301  Positive charged surface: 404.16  Negative charged surface: 277.141  Volume: 395.75
  Hydrophobic surface: 581.663  Hydrophilic surface: 99.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.