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PUBCHEM-ZINC06190377

 MMsINC code: MMs03590621
Type: Ionized
Formula: C23H24ClN5O+2
SMILES:   Clc1cc2nccc(-[n+]3[nH]c(C[NH+]4CCOCC4)c(-c4ccccc4)c3N)c2cc1
InChI:   InChI=1/C23H22ClN5O/c24-17-6-7-18-19(14-17)26-9-8-21(18)29-23(25)22(16-4-2-1-3-5-16)20(27-29)15-28-10-12-30-13-11-28/h1-9,14H,10-13,15H2,(H2,25,27)/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.42 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.932 g/mol  logS: -5.58721  SlogP: 2.4237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107251  Sterimol/B1: 2.21745  Sterimol/B2: 3.55554  Sterimol/B3: 4.52199
  Sterimol/B4: 8.72637  Sterimol/L: 17.695 
 
 Surface and Volume Properties
  Accessible surface: 668.337  Positive charged surface: 452.913  Negative charged surface: 213.16  Volume: 403.125
  Hydrophobic surface: 553.523  Hydrophilic surface: 114.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  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:


MMs03590620
PUBCHEM-ZINC06190377