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CHEMBRIDGE-ZINC02880980

 MMsINC code: MMs00733843
Type: Neutral
Formula: C25H20N4O2
SMILES:   O=C1N(CC(C1)C(=O)Nc1cc(ccc1)-c1nc2c(nc1)cccc2)c1ccccc1
InChI:   InChI=1/C25H20N4O2/c30-24-14-18(16-29(24)20-9-2-1-3-10-20)25(31)27-19-8-6-7-17(13-19)23-15-26-21-11-4-5-12-22(21)28-23/h1-13,15,18H,14,16H2,(H,27,31)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.461 g/mol  logS: -4.95903  SlogP: 4.2884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653703  Sterimol/B1: 3.08116  Sterimol/B2: 3.57696  Sterimol/B3: 4.53926
  Sterimol/B4: 10.4178  Sterimol/L: 14.8133 
 
 Surface and Volume Properties
  Accessible surface: 695.492  Positive charged surface: 404.306  Negative charged surface: 285.501  Volume: 389.125
  Hydrophobic surface: 585.604  Hydrophilic surface: 109.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.