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AURORAFEINCHEMIE-ZINC03958312

 MMsINC code: MMs00459569
Type: Ionized
Formula: C17H19ClN3O+
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NCCC[NH3+])c2cc1
InChI:   InChI=1/C17H18ClN3O/c1-22-12-4-6-15-14(10-12)17(20-8-2-7-19)13-5-3-11(18)9-16(13)21-15/h3-6,9-10H,2,7-8,19H2,1H3,(H,20,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.812 g/mol  logS: -4.26997  SlogP: 3.0939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439042  Sterimol/B1: 2.46259  Sterimol/B2: 2.83209  Sterimol/B3: 3.11041
  Sterimol/B4: 13.3285  Sterimol/L: 13.5742 
 
 Surface and Volume Properties
  Accessible surface: 570.295  Positive charged surface: 384.267  Negative charged surface: 177.012  Volume: 303
  Hydrophobic surface: 436.806  Hydrophilic surface: 133.489
 
 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:


MMs00459568
AURORAFEINCHEMIE-ZINC03958312