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PUBCHEM-ZINC04211831

 MMsINC code: MMs03101389
Type: Neutral
Formula: C32H38N4O3
SMILES:   O(C)c1cc(ccc1)C(=O)N(C(C)C)CC(=O)N(Cc1ccc(N(C)C)cc1)CCc1c2c(
[nH]c1)cccc2
InChI:   InChI=1/C32H38N4O3/c1-23(2)36(32(38)25-9-8-10-28(19-25)39-5)22-31(37)35(21-24-13-15-27(16-14-24)34(3)4)18-17-26-20-33-30-12-7-6-11-29(26)30/h6-16,19-20,23,33H,17-18,21-22H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=347.102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 526.681 g/mol  logS: -6.01098  SlogP: 5.63097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109886  Sterimol/B1: 2.15296  Sterimol/B2: 4.26122  Sterimol/B3: 4.43301
  Sterimol/B4: 13.8522  Sterimol/L: 20.206 
 
 Surface and Volume Properties
  Accessible surface: 870.698  Positive charged surface: 601.216  Negative charged surface: 264.475  Volume: 531.25
  Hydrophobic surface: 734.585  Hydrophilic surface: 136.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.