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CHEMBRIDGE-ZINC01123965

 MMsINC code: MMs00665314
Type: Neutral
Formula: C27H32N2O3
SMILES:   O(C(=O)C(NC(=O)NC12CC3(CC(C1)CC(C3)C2)c1ccc(cc1)C)c1ccccc1)C
InChI:   InChI=1/C27H32N2O3/c1-18-8-10-22(11-9-18)26-13-19-12-20(14-26)16-27(15-19,17-26)29-25(31)28-23(24(30)32-2)21-6-4-3-5-7-21/h3-11,19-20,23H,12-17H2,1-2H3,(H2,28,29,31)/t19-,20+,23-,26+,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.564 g/mol  logS: -6.58296  SlogP: 4.89442  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.078873  Sterimol/B1: 2.92788  Sterimol/B2: 3.87912  Sterimol/B3: 5.29294
  Sterimol/B4: 7.81567  Sterimol/L: 19.4967 
 
 Surface and Volume Properties
  Accessible surface: 731.96  Positive charged surface: 503.785  Negative charged surface: 228.175  Volume: 430.5
  Hydrophobic surface: 668.381  Hydrophilic surface: 63.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.