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ASINEX-ZINC00664105

 MMsINC code: MMs00146911
Type: Neutral
Formula: C23H21N5O
SMILES:   O1c2n[nH]c(c2C(C(C#N)=C1N)c1cc2c3c(n(c2cc1)CC)cccc3)CC
InChI:   InChI=1/C23H21N5O/c1-3-17-21-20(16(12-24)22(25)29-23(21)27-26-17)13-9-10-19-15(11-13)14-7-5-6-8-18(14)28(19)4-2/h5-11,20H,3-4,25H2,1-2H3,(H,26,27)/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=79.9041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.455 g/mol  logS: -5.90771  SlogP: 4.58445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251031  Sterimol/B1: 2.74626  Sterimol/B2: 3.5582  Sterimol/B3: 6.98081
  Sterimol/B4: 7.3182  Sterimol/L: 14.6942 
 
 Surface and Volume Properties
  Accessible surface: 616.956  Positive charged surface: 377.73  Negative charged surface: 232.198  Volume: 369.625
  Hydrophobic surface: 390.972  Hydrophilic surface: 225.984
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.