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ASINEX-ZINC00187510

 MMsINC code: MMs00087973
Type: Neutral
Formula: C21H17N3O2
SMILES:   o1c2c(nc1-c1cc(NC(=O)c3cccnc3)ccc1)cc(cc2)CC
InChI:   InChI=1/C21H17N3O2/c1-2-14-8-9-19-18(11-14)24-21(26-19)15-5-3-7-17(12-15)23-20(25)16-6-4-10-22-13-16/h3-13H,2H2,1H3,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.386 g/mol  logS: -6.40154  SlogP: 4.70447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160299  Sterimol/B1: 2.09936  Sterimol/B2: 3.72002  Sterimol/B3: 4.50167
  Sterimol/B4: 7.1137  Sterimol/L: 19.9184 
 
 Surface and Volume Properties
  Accessible surface: 619.132  Positive charged surface: 392.815  Negative charged surface: 226.317  Volume: 331.375
  Hydrophobic surface: 505.311  Hydrophilic surface: 113.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.