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NCID-ZINC04214841

MMsINC code: MMs02383157

Type: Ionized
Formula: C20H21ClN3O+
SMILES:   Clc1cc2nccc(Nc3cc(C[NH+]4CCCC4)c(O)cc3)c2cc1
InChI:   InChI=1/C20H20ClN3O/c21-15-3-5-17-18(7-8-22-19(17)12-15)23-16-4-6-20(25)14(11-16)13-24-9-1-2-10-24/h3-8,11-12,25H,1-2,9-10,13H2,(H,22,23)/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=59.8748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.861 g/mol  logS: -4.36552  SlogP: 3.7825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665389  Sterimol/B1: 2.64994  Sterimol/B2: 3.76511  Sterimol/B3: 5.27136
  Sterimol/B4: 5.67796  Sterimol/L: 19.4234 
 
 Surface and Volume Properties
  Accessible surface: 615.633  Positive charged surface: 401.009  Negative charged surface: 208.775  Volume: 342.125
  Hydrophobic surface: 533.569  Hydrophilic surface: 82.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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MMs02383156
NCID-ZINC04214841