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CHEMBRIDGE-ZINC05005655

 MMsINC code: MMs00825113
Type: Tautomer
Formula: C16H19ClN2
SMILES:   Clc1cc2nc(N(CC(C)=C)CC)cc(c2cc1)C
InChI:   InChI=1/C16H19ClN2/c1-5-19(10-11(2)3)16-8-12(4)14-7-6-13(17)9-15(14)18-16/h6-9H,2,5,10H2,1,3-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.6709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.795 g/mol  logS: -4.26069  SlogP: 4.59902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0937075  Sterimol/B1: 2.2996  Sterimol/B2: 2.38844  Sterimol/B3: 4.40602
  Sterimol/B4: 8.3014  Sterimol/L: 13.3929 
 
 Surface and Volume Properties
  Accessible surface: 512.473  Positive charged surface: 280.484  Negative charged surface: 226.311  Volume: 281.625
  Hydrophobic surface: 431.09  Hydrophilic surface: 81.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00825112
CHEMBRIDGE-ZINC05005655