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PUBCHEM-ZINC03960785

 MMsINC code: MMs03085949
Type: Neutral
Formula: C32H42N2O4
SMILES:   OC(Cc1ccccc1C(=O)N(C(C)(C)C)CCO)CCc1cc2c(cc1C(=O)NC(C)(C)C)c
ccc2
InChI:   InChI=1/C32H42N2O4/c1-31(2,3)33-29(37)28-21-23-12-8-7-11-22(23)19-25(28)15-16-26(36)20-24-13-9-10-14-27(24)30(38)34(17-18-35)32(4,5)6/h7-14,19,21,26,35-36H,15-18,20H2,1-6H3,(H,33,37)/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=187.723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 518.698 g/mol  logS: -7.07338  SlogP: 5.13724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889621  Sterimol/B1: 2.07725  Sterimol/B2: 3.84386  Sterimol/B3: 6.9049
  Sterimol/B4: 10.1289  Sterimol/L: 19.1167 
 
 Surface and Volume Properties
  Accessible surface: 788.026  Positive charged surface: 511.888  Negative charged surface: 264.759  Volume: 530.25
  Hydrophobic surface: 634.49  Hydrophilic surface: 153.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.