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NCID-ZINC04428777

 MMsINC code: MMs02387027
Type: Ionized
Formula: C19H23ClN3O2+
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NCC[NH2+]CC(O)C)c2cc1
InChI:   InChI=1/C19H22ClN3O2/c1-12(24)11-21-7-8-22-19-15-5-3-13(20)9-18(15)23-17-6-4-14(25-2)10-16(17)19/h3-6,9-10,12,21,24H,7-8,11H2,1-2H3,(H,22,23)/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.865 g/mol  logS: -4.26845  SlogP: 2.4061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401298  Sterimol/B1: 2.99986  Sterimol/B2: 3.30338  Sterimol/B3: 6.77696
  Sterimol/B4: 9.0065  Sterimol/L: 16.2918 
 
 Surface and Volume Properties
  Accessible surface: 647.597  Positive charged surface: 430.881  Negative charged surface: 206.171  Volume: 348.5
  Hydrophobic surface: 506.79  Hydrophilic surface: 140.807
 
 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:


MMs02387026
NCID-ZINC04428777