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PUBCHEM-ZINC03738013

 MMsINC code: MMs03065057
Type: Neutral
Formula: C20H21ClN2O
SMILES:   Clc1cc(C2NCCc3c2[nH]c2c3cccc2)c(OCC)c(c1)C
InChI:   InChI=1/C20H21ClN2O/c1-3-24-20-12(2)10-13(21)11-16(20)18-19-15(8-9-22-18)14-6-4-5-7-17(14)23-19/h4-7,10-11,18,22-23H,3,8-9H2,1-2H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.0785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.854 g/mol  logS: -4.79232  SlogP: 4.85899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.298457  Sterimol/B1: 2.42058  Sterimol/B2: 3.20103  Sterimol/B3: 7.26196
  Sterimol/B4: 8.49408  Sterimol/L: 14.0355 
 
 Surface and Volume Properties
  Accessible surface: 584.818  Positive charged surface: 346.058  Negative charged surface: 232.725  Volume: 331.25
  Hydrophobic surface: 534.277  Hydrophilic surface: 50.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03065058
PUBCHEM-ZINC03738013