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PUBCHEM-ZINC03739594

 MMsINC code: MMs03065874
Type: Ionized
Formula: C19H22ClN2+
SMILES:   Clc1ccc(cc1)-c1[nH]c2c(cc(cc2)C)c1CCCC[NH3+]
InChI:   InChI=1/C19H21ClN2/c1-13-5-10-18-17(12-13)16(4-2-3-11-21)19(22-18)14-6-8-15(20)9-7-14/h5-10,12,22H,2-4,11,21H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.3423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.852 g/mol  logS: -5.38371  SlogP: 4.36129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10671  Sterimol/B1: 3.48441  Sterimol/B2: 3.7866  Sterimol/B3: 5.16857
  Sterimol/B4: 7.77849  Sterimol/L: 15.0877 
 
 Surface and Volume Properties
  Accessible surface: 611.012  Positive charged surface: 385.893  Negative charged surface: 220.22  Volume: 322.125
  Hydrophobic surface: 507.343  Hydrophilic surface: 103.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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:


MMs03065873
PUBCHEM-ZINC03739594