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ASINEX-ZINC00320237

 MMsINC code: MMs00118177
Type: Tautomer
Formula: C19H23ClN4
SMILES:   ClC=1C=Cc2n(C=1)c(NC(C)(C)C)c(n2)-c1ccc(N(C)C)cc1
InChI:   InChI=1/C19H23ClN4/c1-19(2,3)22-18-17(13-6-9-15(10-7-13)23(4)5)21-16-11-8-14(20)12-24(16)18/h6-12,22H,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=317.169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.874 g/mol  logS: -4.85849  SlogP: 4.9994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481013  Sterimol/B1: 2.40614  Sterimol/B2: 4.07757  Sterimol/B3: 4.70595
  Sterimol/B4: 6.95427  Sterimol/L: 17.0085 
 
 Surface and Volume Properties
  Accessible surface: 580.617  Positive charged surface: 368.511  Negative charged surface: 212.106  Volume: 333
  Hydrophobic surface: 512.814  Hydrophilic surface: 67.803
 
 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:


MMs00118176
ASINEX-ZINC00320237