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AURORAFEINCHEMIE-ZINC03958313

 MMsINC code: MMs00459571
Type: Ionized
Formula: C20H25ClN3O+
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NCCCCCC[NH3+])c2cc1
InChI:   InChI=1/C20H24ClN3O/c1-25-15-7-9-18-17(13-15)20(23-11-5-3-2-4-10-22)16-8-6-14(21)12-19(16)24-18/h6-9,12-13H,2-5,10-11,22H2,1H3,(H,23,24)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.893 g/mol  logS: -4.87528  SlogP: 4.2642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032311  Sterimol/B1: 2.07507  Sterimol/B2: 2.84263  Sterimol/B3: 2.89259
  Sterimol/B4: 12.0685  Sterimol/L: 18.3503 
 
 Surface and Volume Properties
  Accessible surface: 669.509  Positive charged surface: 471.066  Negative charged surface: 188.638  Volume: 357.75
  Hydrophobic surface: 533.279  Hydrophilic surface: 136.23
 
 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:


MMs00459570
AURORAFEINCHEMIE-ZINC03958313