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PUBCHEM-ZINC03870736

 MMsINC code: MMs03079838
Type: Neutral
Formula: C26H32N4O
SMILES:   o1c(ccc1-c1ccc(cc1)C(NC1CCC1)N)-c1ccc(cc1)C(NC1CCC1)N
InChI:   InChI=1/C26H32N4O/c27-25(29-21-3-1-4-21)19-11-7-17(8-12-19)23-15-16-24(31-23)18-9-13-20(14-10-18)26(28)30-22-5-2-6-22/h7-16,21-22,25-26,29-30H,1-6,27-28H2/t25-,26+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.569 g/mol  logS: -5.90737  SlogP: 5.0034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288769  Sterimol/B1: 3.95418  Sterimol/B2: 3.96769  Sterimol/B3: 4.99056
  Sterimol/B4: 5.79715  Sterimol/L: 24.3225 
 
 Surface and Volume Properties
  Accessible surface: 774.52  Positive charged surface: 272.855  Negative charged surface: 183.453  Volume: 436
  Hydrophobic surface: 646.012  Hydrophilic surface: 128.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.