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ASINEX-ZINC04516873

 MMsINC code: MMs00347328
Type: Neutral
Formula: C19H18N4O
SMILES:   O=C(N(C)C)c1cn(nc1-c1cc2c(cc1)cccc2)CCC#N
InChI:   InChI=1/C19H18N4O/c1-22(2)19(24)17-13-23(11-5-10-20)21-18(17)16-9-8-14-6-3-4-7-15(14)12-16/h3-4,6-9,12-13H,5,11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.38 g/mol  logS: -4.28742  SlogP: 3.58518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612836  Sterimol/B1: 2.01826  Sterimol/B2: 3.04369  Sterimol/B3: 3.54306
  Sterimol/B4: 11.2247  Sterimol/L: 15.8317 
 
 Surface and Volume Properties
  Accessible surface: 587.705  Positive charged surface: 377.841  Negative charged surface: 199.233  Volume: 319.125
  Hydrophobic surface: 456.074  Hydrophilic surface: 131.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.