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ASINEX-ZINC00532157

 MMsINC code: MMs00138316
Type: Tautomer
Formula: C19H22N4
SMILES:   n1c2c(n(CC=C)c1NCc1ccc(N(C)C)cc1)cccc2
InChI:   InChI=1/C19H22N4/c1-4-13-23-18-8-6-5-7-17(18)21-19(23)20-14-15-9-11-16(12-10-15)22(2)3/h4-12H,1,13-14H2,2-3H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.413 g/mol  logS: -4.28833  SlogP: 4.4332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581308  Sterimol/B1: 2.14616  Sterimol/B2: 4.69713  Sterimol/B3: 5.04612
  Sterimol/B4: 6.01437  Sterimol/L: 17.9604 
 
 Surface and Volume Properties
  Accessible surface: 607.581  Positive charged surface: 416.481  Negative charged surface: 191.1  Volume: 324.625
  Hydrophobic surface: 513.117  Hydrophilic surface: 94.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00138315
ASINEX-ZINC00532157