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PUBCHEM-ZINC05957712

 MMsINC code: MMs03460439
Type: Ionized
Formula: C19H23ClN3O+
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NCCC[NH+](C)C)c2cc1
InChI:   InChI=1/C19H22ClN3O/c1-23(2)10-4-9-21-19-15-7-5-13(20)11-18(15)22-17-8-6-14(24-3)12-16(17)19/h5-8,11-12H,4,9-10H2,1-3H3,(H,21,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.866 g/mol  logS: -4.4765  SlogP: 2.9965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486747  Sterimol/B1: 2.31373  Sterimol/B2: 4.26408  Sterimol/B3: 7.52561
  Sterimol/B4: 8.02592  Sterimol/L: 14.8801 
 
 Surface and Volume Properties
  Accessible surface: 624.921  Positive charged surface: 440.254  Negative charged surface: 175.948  Volume: 341.375
  Hydrophobic surface: 513.917  Hydrophilic surface: 111.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03460438
PUBCHEM-ZINC05957712