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PUBCHEM-ZINC06870237

 MMsINC code: MMs03884048
Type: Ionized
Formula: C22H23ClFN2O2+
SMILES:   Clc1cc(cc(OCC)c1OCc1ccccc1F)C[NH2+]Cc1ccncc1
InChI:   InChI=1/C22H22ClFN2O2/c1-2-27-21-12-17(14-26-13-16-7-9-25-10-8-16)11-19(23)22(21)28-15-18-5-3-4-6-20(18)24/h3-12,26H,2,13-15H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.889 g/mol  logS: -4.83589  SlogP: 4.9146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644775  Sterimol/B1: 2.50522  Sterimol/B2: 3.46342  Sterimol/B3: 4.60399
  Sterimol/B4: 9.28741  Sterimol/L: 19.432 
 
 Surface and Volume Properties
  Accessible surface: 700.973  Positive charged surface: 442.875  Negative charged surface: 258.098  Volume: 384.625
  Hydrophobic surface: 621.713  Hydrophilic surface: 79.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03884047
PUBCHEM-ZINC06870237