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CHEMDIV-ZINC05451189

 MMsINC code: MMs00996135
Type: Ionized
Formula: C20H22ClN2O3+
SMILES:   Clc1cc2c(oc(C(=O)NCC([NH+]3CCCC3)c3occc3)c2C)cc1
InChI:   InChI=1/C20H21ClN2O3/c1-13-15-11-14(21)6-7-17(15)26-19(13)20(24)22-12-16(18-5-4-10-25-18)23-8-2-3-9-23/h4-7,10-11,16H,2-3,8-9,12H2,1H3,(H,22,24)/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.0961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.86 g/mol  logS: -5.96937  SlogP: 3.23292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551847  Sterimol/B1: 2.6006  Sterimol/B2: 3.53762  Sterimol/B3: 3.86742
  Sterimol/B4: 7.01985  Sterimol/L: 18.3097 
 
 Surface and Volume Properties
  Accessible surface: 633.746  Positive charged surface: 383.732  Negative charged surface: 243.479  Volume: 351.75
  Hydrophobic surface: 583.061  Hydrophilic surface: 50.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00996134
CHEMDIV-ZINC05451189