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CHEMDIV-ZINC04790881

 MMsINC code: MMs00956000
Type: Neutral
Formula: C25H19N3O
SMILES:   O=C(Nc1n2c(nc1-c1ccccc1)C=CC=C2)Cc1c2c(ccc1)cccc2
InChI:   InChI=1/C25H19N3O/c29-23(17-20-13-8-12-18-9-4-5-14-21(18)20)27-25-24(19-10-2-1-3-11-19)26-22-15-6-7-16-28(22)25/h1-16H,17H2,(H,27,29)

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Potential Energy
Epot(MMFF94)=133.238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.447 g/mol  logS: -7.2315  SlogP: 5.38197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715356  Sterimol/B1: 2.45065  Sterimol/B2: 3.37697  Sterimol/B3: 3.77842
  Sterimol/B4: 10.5716  Sterimol/L: 16.319 
 
 Surface and Volume Properties
  Accessible surface: 634.982  Positive charged surface: 336.105  Negative charged surface: 291.405  Volume: 372.375
  Hydrophobic surface: 593.084  Hydrophilic surface: 41.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.