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PUBCHEM-ZINC04189022

 MMsINC code: MMs03097640
Type: Neutral
Formula: C32H36N4O3
SMILES:   O=C1N(CN(C12CCN(CC2)C(=O)C(CC)c1ccccc1)c1ccccc1)CC(=O)NCc1cc
ccc1
InChI:   InChI=1/C32H36N4O3/c1-2-28(26-14-8-4-9-15-26)30(38)34-20-18-32(19-21-34)31(39)35(24-36(32)27-16-10-5-11-17-27)23-29(37)33-22-25-12-6-3-7-13-25/h3-17,28H,2,18-24H2,1H3,(H,33,37)/t28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=206.445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 524.665 g/mol  logS: -6.339  SlogP: 4.4305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110263  Sterimol/B1: 2.32698  Sterimol/B2: 4.0782  Sterimol/B3: 6.20366
  Sterimol/B4: 10.8188  Sterimol/L: 20.9517 
 
 Surface and Volume Properties
  Accessible surface: 814.669  Positive charged surface: 541.399  Negative charged surface: 273.27  Volume: 520
  Hydrophobic surface: 699.709  Hydrophilic surface: 114.96
 
 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.