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NCID-ZINC04726703

 MMsINC code: MMs02398620
Type: Neutral
Formula: C28H32N6O2
SMILES:   O=C(Nc1ccc(cc1)/C(=N\CC)/NC)c1ccc(cc1)C(=O)Nc1ccc(cc1)/C(=N/
CC)/NC
InChI:   InChI=1/C28H32N6O2/c1-5-31-25(29-3)19-11-15-23(16-12-19)33-27(35)21-7-9-22(10-8-21)28(36)34-24-17-13-20(14-18-24)26(30-4)32-6-2/h7-18H,5-6H2,1-4H3,(H,29,31)(H,30,32)(H,33,35)(H,34,36)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=228.426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.604 g/mol  logS: -6.46108  SlogP: 4.163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00924088  Sterimol/B1: 2.8118  Sterimol/B2: 2.83785  Sterimol/B3: 4.04767
  Sterimol/B4: 6.55567  Sterimol/L: 28.7263 
 
 Surface and Volume Properties
  Accessible surface: 864.479  Positive charged surface: 595.151  Negative charged surface: 269.328  Volume: 479.5
  Hydrophobic surface: 694.709  Hydrophilic surface: 169.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.