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NCID-ZINC01726163

MMsINC code: MMs02349874

Type: Neutral
Formula: C17H17ClN3O2+
SMILES:   Clc1ccc(NC(=O)c2ccc[n+](c2)CC(=O)NCC=C)cc1
InChI:   InChI=1/C17H16ClN3O2/c1-2-9-19-16(22)12-21-10-3-4-13(11-21)17(23)20-15-7-5-14(18)6-8-15/h2-8,10-11H,1,9,12H2,(H-,19,20,22,23)/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=77.259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.795 g/mol  logS: -3.36944  SlogP: 2.4484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259454  Sterimol/B1: 2.35653  Sterimol/B2: 3.57419  Sterimol/B3: 4.07824
  Sterimol/B4: 6.85503  Sterimol/L: 20.411 
 
 Surface and Volume Properties
  Accessible surface: 610.512  Positive charged surface: 346.491  Negative charged surface: 264.022  Volume: 310.125
  Hydrophobic surface: 438.026  Hydrophilic surface: 172.486
 
 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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Ions/Tautomers related molecules: no related molecules available.