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CHEMBRIDGE-ZINC04841255

 MMsINC code: MMs00798430
Type: Ionized
Formula: C18H23ClNO2+
SMILES:   Clc1cc(cc(OC)c1OCC)C[NH2+]Cc1ccc(cc1)C
InChI:   InChI=1/C18H22ClNO2/c1-4-22-18-16(19)9-15(10-17(18)21-3)12-20-11-14-7-5-13(2)6-8-14/h5-10,20H,4,11-12H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.84 g/mol  logS: -4.50507  SlogP: 3.85212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0853436  Sterimol/B1: 2.72959  Sterimol/B2: 4.50721  Sterimol/B3: 5.46638
  Sterimol/B4: 6.12204  Sterimol/L: 18.8697 
 
 Surface and Volume Properties
  Accessible surface: 619.735  Positive charged surface: 419.3  Negative charged surface: 200.436  Volume: 325.75
  Hydrophobic surface: 558.837  Hydrophilic surface: 60.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00798429
CHEMBRIDGE-ZINC04841255