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ASINEX-ZINC04502345

 MMsINC code: MMs00344161
Type: Neutral
Formula: C23H22N4O2
SMILES:   O(CC)c1ccc(NC(=O)C2=Cn3nc(C)c(c3N=C2C)-c2ccccc2)cc1
InChI:   InChI=1/C23H22N4O2/c1-4-29-19-12-10-18(11-13-19)25-23(28)20-14-27-22(24-15(20)2)21(16(3)26-27)17-8-6-5-7-9-17/h5-14H,4H2,1-3H3,(H,25,28)

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Potential Energy
Epot(MMFF94)=127.214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.455 g/mol  logS: -6.03398  SlogP: 4.84282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189061  Sterimol/B1: 3.40715  Sterimol/B2: 3.51157  Sterimol/B3: 3.99725
  Sterimol/B4: 6.03087  Sterimol/L: 21.6006 
 
 Surface and Volume Properties
  Accessible surface: 687.133  Positive charged surface: 421.623  Negative charged surface: 265.51  Volume: 377.875
  Hydrophobic surface: 602.508  Hydrophilic surface: 84.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.