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NCID-ZINC01555296

MMsINC code: MMs02219043

Type: Neutral
Formula: C19H29ClN3+
SMILES:   Clc1cc2nccc(NCCCCCC[NH+](CC)CC)c2cc1
InChI:   InChI=1/C19H28ClN3/c1-3-23(4-2)14-8-6-5-7-12-21-18-11-13-22-19-15-16(20)9-10-17(18)19/h9-11,13,15H,3-8,12,14H2,1-2H3,(H,21,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=52.0651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.915 g/mol  logS: -3.83917  SlogP: 3.7852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277922  Sterimol/B1: 2.04558  Sterimol/B2: 4.34361  Sterimol/B3: 5.46435
  Sterimol/B4: 5.55361  Sterimol/L: 21.8079 
 
 Surface and Volume Properties
  Accessible surface: 661.736  Positive charged surface: 456.873  Negative charged surface: 199.684  Volume: 355.875
  Hydrophobic surface: 562.939  Hydrophilic surface: 98.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs02219044
NCID-ZINC01555296