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ASINEX-ZINC00417917

 MMsINC code: MMs00132225
Type: Tautomer
Formula: C18H20N4
SMILES:   n12C=C(C=Cc1nc(-c1ncccc1)c2NC1CCCC1)C
InChI:   InChI=1/C18H20N4/c1-13-9-10-16-21-17(15-8-4-5-11-19-15)18(22(16)12-13)20-14-6-2-3-7-14/h4-5,8-12,14,20H,2-3,6-7H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.386 g/mol  logS: -2.80215  SlogP: 4.1872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540207  Sterimol/B1: 3.13752  Sterimol/B2: 3.56658  Sterimol/B3: 4.05725
  Sterimol/B4: 7.92527  Sterimol/L: 14.1235 
 
 Surface and Volume Properties
  Accessible surface: 534.922  Positive charged surface: 355.35  Negative charged surface: 179.572  Volume: 295.375
  Hydrophobic surface: 505.585  Hydrophilic surface: 29.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00132224
ASINEX-ZINC00417917