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CHEMDIV-ZINC02181924

 MMsINC code: MMs00871290
Type: Neutral
Formula: C21H25ClN2O2
SMILES:   Clc1cc(cc(OCC)c1OCC)CNCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C21H25ClN2O2/c1-3-25-20-12-15(11-18(22)21(20)26-4-2)13-23-10-9-16-14-24-19-8-6-5-7-17(16)19/h5-8,11-12,14,23-24H,3-4,9-10,13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.896 g/mol  logS: -4.73412  SlogP: 5.21737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208342  Sterimol/B1: 2.39276  Sterimol/B2: 2.84718  Sterimol/B3: 3.36206
  Sterimol/B4: 9.54329  Sterimol/L: 20.2172 
 
 Surface and Volume Properties
  Accessible surface: 696.279  Positive charged surface: 447.211  Negative charged surface: 244.211  Volume: 369.375
  Hydrophobic surface: 574.044  Hydrophilic surface: 122.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs00871291
CHEMDIV-ZINC02181924