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NCID-ZINC04758622

 MMsINC code: MMs02400849
Type: Neutral
Formula: C28H32N6O2
SMILES:   O=C(Nc1ccc(cc1)/C(=N/C)/N(C)C)c1cc(ccc1)C(=O)Nc1ccc(cc1)/C(=
N\C)/N(C)C
InChI:   InChI=1/C28H32N6O2/c1-29-25(33(3)4)19-10-14-23(15-11-19)31-27(35)21-8-7-9-22(18-21)28(36)32-24-16-12-20(13-17-24)26(30-2)34(5)6/h7-18H,1-6H3,(H,31,35)(H,32,36)/b29-25-,30-26-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.604 g/mol  logS: -5.59468  SlogP: 4.0672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017163  Sterimol/B1: 2.27639  Sterimol/B2: 2.46364  Sterimol/B3: 5.61928
  Sterimol/B4: 9.31731  Sterimol/L: 26.111 
 
 Surface and Volume Properties
  Accessible surface: 847.827  Positive charged surface: 618.869  Negative charged surface: 228.957  Volume: 488.875
  Hydrophobic surface: 751.29  Hydrophilic surface: 96.537
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.