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ASINEX-ZINC00175084

 MMsINC code: MMs00084522
Type: Neutral
Formula: C19H18N4O2
SMILES:   O=C(NCc1ccccc1)c1nc[nH]c1C(=O)NCc1ccccc1
InChI:   InChI=1/C19H18N4O2/c24-18(20-11-14-7-3-1-4-8-14)16-17(23-13-22-16)19(25)21-12-15-9-5-2-6-10-15/h1-10,13H,11-12H2,(H,20,24)(H,21,25)(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.5445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.379 g/mol  logS: -4.123  SlogP: 2.8025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435447  Sterimol/B1: 3.3257  Sterimol/B2: 3.61801  Sterimol/B3: 3.61867
  Sterimol/B4: 5.60678  Sterimol/L: 20.7717 
 
 Surface and Volume Properties
  Accessible surface: 627.09  Positive charged surface: 396.536  Negative charged surface: 230.554  Volume: 320.25
  Hydrophobic surface: 505.695  Hydrophilic surface: 121.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.