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PEAKDALE-ZINC01736350

 MMsINC code: MMs02614048
Type: Ionized
Formula: C17H22ClN4O+
SMILES:   Clc1ccc(cc1)-c1cnc(nc1)NCCC[NH+]1CCOCC1
InChI:   InChI=1/C17H21ClN4O/c18-16-4-2-14(3-5-16)15-12-20-17(21-13-15)19-6-1-7-22-8-10-23-11-9-22/h2-5,12-13H,1,6-11H2,(H,19,20,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.2645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.843 g/mol  logS: -4.21336  SlogP: 1.5141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0275843  Sterimol/B1: 2.52377  Sterimol/B2: 2.53478  Sterimol/B3: 4.01782
  Sterimol/B4: 4.80528  Sterimol/L: 21.4895 
 
 Surface and Volume Properties
  Accessible surface: 619.959  Positive charged surface: 444.067  Negative charged surface: 170.099  Volume: 325.375
  Hydrophobic surface: 522.523  Hydrophilic surface: 97.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs02614047
PEAKDALE-ZINC01736350