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PUBCHEM-ZINC04185027

 MMsINC code: MMs03096952
Type: Neutral
Formula: C31H36N6O3
SMILES:   O=C1N(CN(C12CCN(CC2)C(=O)Nc1ccccc1CC)c1ccccc1)CC(=O)NCCc1ncc
cc1
InChI:   InChI=1/C31H36N6O3/c1-2-24-10-6-7-14-27(24)34-30(40)35-20-16-31(17-21-35)29(39)36(23-37(31)26-12-4-3-5-13-26)22-28(38)33-19-15-25-11-8-9-18-32-25/h3-14,18H,2,15-17,19-23H2,1H3,(H,33,38)(H,34,40)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=201.837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 540.668 g/mol  logS: -5.08966  SlogP: 3.67564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0957159  Sterimol/B1: 2.5665  Sterimol/B2: 4.25554  Sterimol/B3: 7.46828
  Sterimol/B4: 8.65998  Sterimol/L: 22.9191 
 
 Surface and Volume Properties
  Accessible surface: 878.072  Positive charged surface: 588.667  Negative charged surface: 289.406  Volume: 525
  Hydrophobic surface: 756.435  Hydrophilic surface: 121.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.