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NCID-ZINC04428781

 MMsINC code: MMs02387033
Type: Ionized
Formula: C20H25ClN3O2+
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NCCC[NH2+]CC(O)C)c2cc1
InChI:   InChI=1/C20H24ClN3O2/c1-13(25)12-22-8-3-9-23-20-16-6-4-14(21)10-19(16)24-18-7-5-15(26-2)11-17(18)20/h4-7,10-11,13,22,25H,3,8-9,12H2,1-2H3,(H,23,24)/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.892 g/mol  logS: -4.47022  SlogP: 2.7962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305411  Sterimol/B1: 2.30782  Sterimol/B2: 3.58885  Sterimol/B3: 7.48986
  Sterimol/B4: 7.86457  Sterimol/L: 17.5419 
 
 Surface and Volume Properties
  Accessible surface: 679.921  Positive charged surface: 458.933  Negative charged surface: 210.968  Volume: 365.375
  Hydrophobic surface: 538.31  Hydrophilic surface: 141.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs02387032
NCID-ZINC04428781