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SPECS-ZINC00643779

 MMsINC code: MMs03933147
Type: Neutral
Formula: C28H27N5
SMILES:   n1ccccc1-n1nc(c/2c1CC\C(=C/Nc1ccc(cc1)C)\C\2=N\c1ccc(cc1)C)C
InChI:   InChI=1/C28H27N5/c1-19-7-12-23(13-8-19)30-18-22-11-16-25-27(28(22)31-24-14-9-20(2)10-15-24)21(3)32-33(25)26-6-4-5-17-29-26/h4-10,12-15,17-18,30H,11,16H2,1-3H3/b22-18+,31-28-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=208.629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.559 g/mol  logS: -6.16835  SlogP: 6.25553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636524  Sterimol/B1: 2.94971  Sterimol/B2: 4.39278  Sterimol/B3: 6.95029
  Sterimol/B4: 8.69922  Sterimol/L: 17.847 
 
 Surface and Volume Properties
  Accessible surface: 746.701  Positive charged surface: 464.829  Negative charged surface: 281.872  Volume: 437.625
  Hydrophobic surface: 699.427  Hydrophilic surface: 47.274
 
 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: 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.