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ASINEX-ZINC04082467

 MMsINC code: MMs00302170
Type: Neutral
Formula: C22H19N5O
SMILES:   O1c2n[nH]c(c2C(C(C#N)=C1N)c1cc2c3c(n(c2cc1)CC)cccc3)C
InChI:   InChI=1/C22H19N5O/c1-3-27-17-7-5-4-6-14(17)15-10-13(8-9-18(15)27)20-16(11-23)21(24)28-22-19(20)12(2)25-26-22/h4-10,20H,3,24H2,1-2H3,(H,25,26)/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=78.2084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.428 g/mol  logS: -5.70594  SlogP: 4.3305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227433  Sterimol/B1: 2.4397  Sterimol/B2: 3.24931  Sterimol/B3: 7.51927
  Sterimol/B4: 7.77914  Sterimol/L: 14.7016 
 
 Surface and Volume Properties
  Accessible surface: 606.245  Positive charged surface: 349.887  Negative charged surface: 247.167  Volume: 356.375
  Hydrophobic surface: 386.002  Hydrophilic surface: 220.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.