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PUBCHEM-ZINC04189572

 MMsINC code: MMs03097703
Type: Neutral
Formula: C32H34N4O3
SMILES:   O=C1N(CN(C12CCN(CC2)C(=O)\C=C\c1ccccc1)c1ccccc1)CC(=O)NC(C)c
1ccccc1
InChI:   InChI=1/C32H34N4O3/c1-25(27-13-7-3-8-14-27)33-29(37)23-35-24-36(28-15-9-4-10-16-28)32(31(35)39)19-21-34(22-20-32)30(38)18-17-26-11-5-2-6-12-26/h2-18,25H,19-24H2,1H3,(H,33,37)/b18-17+/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=205.256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 522.649 g/mol  logS: -6.39357  SlogP: 4.3402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533535  Sterimol/B1: 2.04687  Sterimol/B2: 4.90623  Sterimol/B3: 6.77431
  Sterimol/B4: 8.4647  Sterimol/L: 24.4015 
 
 Surface and Volume Properties
  Accessible surface: 849.904  Positive charged surface: 522.684  Negative charged surface: 327.22  Volume: 515.5
  Hydrophobic surface: 751.922  Hydrophilic surface: 97.982
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.