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ASINEX-ZINC00799824

 MMsINC code: MMs00169551
Type: Neutral
Formula: C23H21N3O2
SMILES:   O=C1NC(C(C(=O)Nc2ccccc2C)=C(N1)C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C23H21N3O2/c1-14-8-3-6-13-19(14)25-22(27)20-15(2)24-23(28)26-21(20)18-12-7-10-16-9-4-5-11-17(16)18/h3-13,21H,1-2H3,(H,25,27)(H2,24,26,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.44 g/mol  logS: -6.14417  SlogP: 4.51032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.272009  Sterimol/B1: 2.37678  Sterimol/B2: 5.68107  Sterimol/B3: 5.89258
  Sterimol/B4: 6.94324  Sterimol/L: 14.5984 
 
 Surface and Volume Properties
  Accessible surface: 571.485  Positive charged surface: 333.637  Negative charged surface: 232.325  Volume: 358.625
  Hydrophobic surface: 462.137  Hydrophilic surface: 109.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.