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CHEMBRIDGE-ZINC01910684

 MMsINC code: MMs00699872
Type: Ionized
Formula: C21H24ClN4O+
SMILES:   Clc1cc(ccc1)-c1nc(NCCC[NH+]2CCOCC2)c2c(n1)cccc2
InChI:   InChI=1/C21H23ClN4O/c22-17-6-3-5-16(15-17)20-24-19-8-2-1-7-18(19)21(25-20)23-9-4-10-26-11-13-27-14-12-26/h1-3,5-8,15H,4,9-14H2,(H,23,24,25)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.903 g/mol  logS: -6.02884  SlogP: 2.6673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218949  Sterimol/B1: 2.52338  Sterimol/B2: 2.93225  Sterimol/B3: 3.49367
  Sterimol/B4: 12.0835  Sterimol/L: 17.3851 
 
 Surface and Volume Properties
  Accessible surface: 675.953  Positive charged surface: 432.818  Negative charged surface: 232.315  Volume: 376.25
  Hydrophobic surface: 592.567  Hydrophilic surface: 83.386
 
 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:


MMs00699871
CHEMBRIDGE-ZINC01910684