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ASINEX-ZINC04856548

 MMsINC code: MMs00385289
Type: Neutral
Formula: C23H22N4O2
SMILES:   O=C(N(C(C(=O)NCc1ccccc1)c1cccnc1)CC=C)c1ncccc1
InChI:   InChI=1/C23H22N4O2/c1-2-15-27(23(29)20-12-6-7-14-25-20)21(19-11-8-13-24-17-19)22(28)26-16-18-9-4-3-5-10-18/h2-14,17,21H,1,15-16H2,(H,26,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.455 g/mol  logS: -3.26626  SlogP: 3.5244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802848  Sterimol/B1: 2.50017  Sterimol/B2: 2.8994  Sterimol/B3: 4.57916
  Sterimol/B4: 9.38807  Sterimol/L: 18.5876 
 
 Surface and Volume Properties
  Accessible surface: 654.164  Positive charged surface: 413.771  Negative charged surface: 240.393  Volume: 379.5
  Hydrophobic surface: 552.106  Hydrophilic surface: 102.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.