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CHEMBRIDGE-ZINC02880979

 MMsINC code: MMs00733842
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.909 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: 0.0153254  Sterimol/B1: 2.23948  Sterimol/B2: 3.74924  Sterimol/B3: 3.8705
  Sterimol/B4: 9.3114  Sterimol/L: 19.3521 
 
 Surface and Volume Properties
  Accessible surface: 687.589  Positive charged surface: 403.703  Negative charged surface: 279.055  Volume: 388.875
  Hydrophobic surface: 575.684  Hydrophilic surface: 111.905
 
 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.