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ASINEX-ZINC04832094

 MMsINC code: MMs00375320
Type: Tautomer
Formula: C18H21ClN4
SMILES:   Clc1cc(ccc1)Cn1c2nc(C)c(N)cc2nc1CCCC
InChI:   InChI=1/C18H21ClN4/c1-3-4-8-17-22-16-10-15(20)12(2)21-18(16)23(17)11-13-6-5-7-14(19)9-13/h5-7,9-10H,3-4,8,11,20H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.4441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.847 g/mol  logS: -5.43847  SlogP: 4.63259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0984028  Sterimol/B1: 2.66461  Sterimol/B2: 2.80421  Sterimol/B3: 4.32901
  Sterimol/B4: 9.15876  Sterimol/L: 14.8087 
 
 Surface and Volume Properties
  Accessible surface: 581.452  Positive charged surface: 360.653  Negative charged surface: 220.798  Volume: 322.875
  Hydrophobic surface: 472.648  Hydrophilic surface: 108.804
 
 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:


MMs00375319
ASINEX-ZINC04832094