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ASINEX-ZINC02900203

 MMsINC code: MMs00280619
Type: Tautomer
Formula: C19H20N4
SMILES:   n1c2c(cccc2)c(cc1N1CCN(CC1)c1ncccc1)C
InChI:   InChI=1/C19H20N4/c1-15-14-19(21-17-7-3-2-6-16(15)17)23-12-10-22(11-13-23)18-8-4-5-9-20-18/h2-9,14H,10-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.397 g/mol  logS: -3.60972  SlogP: 3.26482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322123  Sterimol/B1: 2.13801  Sterimol/B2: 2.55754  Sterimol/B3: 3.70778
  Sterimol/B4: 7.32316  Sterimol/L: 17.9672 
 
 Surface and Volume Properties
  Accessible surface: 560.539  Positive charged surface: 388.187  Negative charged surface: 167.041  Volume: 306.875
  Hydrophobic surface: 510.321  Hydrophilic surface: 50.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00280618
ASINEX-ZINC02900203