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ASINEX-ZINC00888772

 MMsINC code: MMs00208993
Type: Tautomer
Formula: C20H25ClN4
SMILES:   ClC=1C=Cc2n(C=1)c(NCCC(C)C)c(n2)-c1ccc(N(C)C)cc1
InChI:   InChI=1/C20H25ClN4/c1-14(2)11-12-22-20-19(15-5-8-17(9-6-15)24(3)4)23-18-10-7-16(21)13-25(18)20/h5-10,13-14,22H,11-12H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.53 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.901 g/mol  logS: -5.43628  SlogP: 5.247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406128  Sterimol/B1: 2.34438  Sterimol/B2: 4.06127  Sterimol/B3: 4.14355
  Sterimol/B4: 8.73326  Sterimol/L: 16.3194 
 
 Surface and Volume Properties
  Accessible surface: 644.621  Positive charged surface: 411.264  Negative charged surface: 233.357  Volume: 356.625
  Hydrophobic surface: 582.753  Hydrophilic surface: 61.868
 
 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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00208992
ASINEX-ZINC00888772