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PUBCHEM-ZINC07010725

 MMsINC code: MMs03910253
Type: Neutral
Formula: C25H31NO3
SMILES:   OC(=O)C1(CCC(C(=O)N(Cc2ccccc2)Cc2ccccc2)(C)C1(C)C)C
InChI:   InChI=1/C25H31NO3/c1-23(2)24(3,15-16-25(23,4)22(28)29)21(27)26(17-19-11-7-5-8-12-19)18-20-13-9-6-10-14-20/h5-14H,15-18H2,1-4H3,(H,28,29)/t24-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=213.072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.527 g/mol  logS: -4.88985  SlogP: 5.6654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151826  Sterimol/B1: 3.101  Sterimol/B2: 4.37181  Sterimol/B3: 5.19821
  Sterimol/B4: 9.30462  Sterimol/L: 15.2678 
 
 Surface and Volume Properties
  Accessible surface: 608.181  Positive charged surface: 362.57  Negative charged surface: 245.612  Volume: 398.375
  Hydrophobic surface: 468.069  Hydrophilic surface: 140.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03910254
PUBCHEM-ZINC07010725