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IFLAB-ZINC04315388

 MMsINC code: MMs02039558
Type: Tautomer
Formula: C19H21Cl2N3+2
SMILES:   Clc1cc(ccc1Cl)C[NH+]1CC(CCC1)c1[nH+]c2c([nH]1)cccc2
InChI:   InChI=1/C19H19Cl2N3/c20-15-8-7-13(10-16(15)21)11-24-9-3-4-14(12-24)19-22-17-5-1-2-6-18(17)23-19/h1-2,5-8,10,14H,3-4,9,11-12H2,(H,22,23)/p+2/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.304 g/mol  logS: -5.18396  SlogP: 3.5177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112005  Sterimol/B1: 3.07584  Sterimol/B2: 4.51961  Sterimol/B3: 4.66433
  Sterimol/B4: 7.02906  Sterimol/L: 17.0411 
 
 Surface and Volume Properties
  Accessible surface: 614.039  Positive charged surface: 356.764  Negative charged surface: 257.274  Volume: 341.125
  Hydrophobic surface: 529.983  Hydrophilic surface: 84.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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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Parent related molecule:


MMs02039557
IFLAB-ZINC04315388