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PUBCHEM-ZINC05762942

 MMsINC code: MMs03376291
Type: Ionized
Formula: C19H22Cl2N3O+
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NCC[NH2+]CC(Cl)C)c2cc1
InChI:   InChI=1/C19H21Cl2N3O/c1-12(20)11-22-7-8-23-19-15-5-3-13(21)9-18(15)24-17-6-4-14(25-2)10-16(17)19/h3-6,9-10,12,22H,7-8,11H2,1-2H3,(H,23,24)/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.311 g/mol  logS: -5.23627  SlogP: 4.0725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398458  Sterimol/B1: 3.31245  Sterimol/B2: 3.43487  Sterimol/B3: 7.11892
  Sterimol/B4: 8.45602  Sterimol/L: 16.1782 
 
 Surface and Volume Properties
  Accessible surface: 656.357  Positive charged surface: 393.286  Negative charged surface: 252.813  Volume: 358.25
  Hydrophobic surface: 496.853  Hydrophilic surface: 159.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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MMs03376290
PUBCHEM-ZINC05762942