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ASINEX-ZINC00671028

 MMsINC code: MMs00147576
Type: Neutral
Formula: C21H18N4O2
SMILES:   O1c2[nH]nc(c2C(C(C#N)=C1N)c1cc(OCc2ccccc2)ccc1)C
InChI:   InChI=1/C21H18N4O2/c1-13-18-19(17(11-22)20(23)27-21(18)25-24-13)15-8-5-9-16(10-15)26-12-14-6-3-2-4-7-14/h2-10,19H,12,23H2,1H3,(H,24,25)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=89.5892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.401 g/mol  logS: -5.16642  SlogP: 3.7817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0844389  Sterimol/B1: 2.39348  Sterimol/B2: 3.29032  Sterimol/B3: 5.61685
  Sterimol/B4: 8.40582  Sterimol/L: 16.9872 
 
 Surface and Volume Properties
  Accessible surface: 625.185  Positive charged surface: 356.637  Negative charged surface: 268.548  Volume: 340.75
  Hydrophobic surface: 434.403  Hydrophilic surface: 190.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.