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PUBCHEM-ZINC06580678

 MMsINC code: MMs03807207
Type: Neutral
Formula: C24H28N2O3
SMILES:   OC1C(N(Cc2ccccc2)C(=O)N2C3(CCC2CC3)C1O)Cc1ccccc1
InChI:   InChI=1/C24H28N2O3/c27-21-20(15-17-7-3-1-4-8-17)25(16-18-9-5-2-6-10-18)23(29)26-19-11-13-24(26,14-12-19)22(21)28/h1-10,19-22,27-28H,11-16H2/t19-,20-,21-,22+,24+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=251.98 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.499 g/mol  logS: -3.83814  SlogP: 3.21867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.284274  Sterimol/B1: 2.87648  Sterimol/B2: 5.65817  Sterimol/B3: 5.76221
  Sterimol/B4: 7.01361  Sterimol/L: 13.0404 
 
 Surface and Volume Properties
  Accessible surface: 595.924  Positive charged surface: 369.404  Negative charged surface: 226.521  Volume: 381.5
  Hydrophobic surface: 517.922  Hydrophilic surface: 78.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.