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PUBCHEM-ZINC00597051

 MMsINC code: MMs02711244
Type: Neutral
Formula: C21H22ClN3O2
SMILES:   Clc1cc2[n+]([O-])cc3c4cc(OC)ccc4n(c3c2cc1)CCCN(C)C
InChI:   InChI=1/C21H22ClN3O2/c1-23(2)9-4-10-24-19-8-6-15(27-3)12-17(19)18-13-25(26)20-11-14(22)5-7-16(20)21(18)24/h5-8,11-13H,4,9-10H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.7569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.879 g/mol  logS: -5.22163  SlogP: 4.4612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587626  Sterimol/B1: 2.36295  Sterimol/B2: 4.41734  Sterimol/B3: 4.64249
  Sterimol/B4: 9.02044  Sterimol/L: 15.3723 
 
 Surface and Volume Properties
  Accessible surface: 623.763  Positive charged surface: 383.05  Negative charged surface: 225.668  Volume: 363.875
  Hydrophobic surface: 574.907  Hydrophilic surface: 48.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02711245
PUBCHEM-ZINC00597051