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CHEMBRIDGE-ZINC03460907

 MMsINC code: MMs00753217
Type: Neutral
Formula: C16H19ClN2O
SMILES:   Clc1cc(CC=C)c(OCCCCn2ccnc2)cc1
InChI:   InChI=1/C16H19ClN2O/c1-2-5-14-12-15(17)6-7-16(14)20-11-4-3-9-19-10-8-18-13-19/h2,6-8,10,12-13H,1,3-5,9,11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.6034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.794 g/mol  logS: -4.02382  SlogP: 4.39057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047824  Sterimol/B1: 2.11267  Sterimol/B2: 2.78831  Sterimol/B3: 4.28043
  Sterimol/B4: 8.32424  Sterimol/L: 16.9667 
 
 Surface and Volume Properties
  Accessible surface: 575.447  Positive charged surface: 368.078  Negative charged surface: 207.369  Volume: 291.25
  Hydrophobic surface: 489.853  Hydrophilic surface: 85.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.