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CHEMDIV-ZINC05451521

 MMsINC code: MMs00996145
Type: Neutral
Formula: C18H19ClN2O3
SMILES:   Clc1cc2c(oc(C(=O)NCC(N(C)C)c3occc3)c2C)cc1
InChI:   InChI=1/C18H19ClN2O3/c1-11-13-9-12(19)6-7-15(13)24-17(11)18(22)20-10-14(21(2)3)16-5-4-8-23-16/h4-9,14H,10H2,1-3H3,(H,20,22)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.9063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.814 g/mol  logS: -5.44138  SlogP: 4.11582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544236  Sterimol/B1: 2.00305  Sterimol/B2: 3.66146  Sterimol/B3: 4.31934
  Sterimol/B4: 7.39853  Sterimol/L: 18.815 
 
 Surface and Volume Properties
  Accessible surface: 603.295  Positive charged surface: 360.958  Negative charged surface: 237.479  Volume: 324.375
  Hydrophobic surface: 558.091  Hydrophilic surface: 45.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00996146
CHEMDIV-ZINC05451521