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PUBCHEM-ZINC03725113

 MMsINC code: MMs03057681
Type: Ionized
Formula: C20H23ClF3N2O2+
SMILES:   Clc1ccc(cc1C([NH+]1CCNCC1)c1ccc(OC)cc1OC)C(F)(F)F
InChI:   InChI=1/C20H22ClF3N2O2/c1-27-14-4-5-15(18(12-14)28-2)19(26-9-7-25-8-10-26)16-11-13(20(22,23)24)3-6-17(16)21/h3-6,11-12,19,25H,7-10H2,1-2H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.2485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.863 g/mol  logS: -4.80722  SlogP: 3.3605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.336875  Sterimol/B1: 5.29711  Sterimol/B2: 5.39818  Sterimol/B3: 6.34968
  Sterimol/B4: 6.38405  Sterimol/L: 14.6226 
 
 Surface and Volume Properties
  Accessible surface: 615.407  Positive charged surface: 385.788  Negative charged surface: 229.619  Volume: 371.5
  Hydrophobic surface: 473.504  Hydrophilic surface: 141.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs03057680
PUBCHEM-ZINC03725113