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VITASM-ZINC04680859

MMsINC code: MMs03956235

Type: Ionized
Formula: C19H31ClN3O2+
SMILES:   Clc1ccc(cc1)CCNC(=O)CCCC(=O)NCC[NH+](CC)CC
InChI:   InChI=1/C19H30ClN3O2/c1-3-23(4-2)15-14-22-19(25)7-5-6-18(24)21-13-12-16-8-10-17(20)11-9-16/h8-11H,3-7,12-15H2,1-2H3,(H,21,24)(H,22,25)/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=30.0455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.929 g/mol  logS: -2.99287  SlogP: 1.20987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398865  Sterimol/B1: 2.22116  Sterimol/B2: 2.79338  Sterimol/B3: 6.08633
  Sterimol/B4: 6.11026  Sterimol/L: 23.0431 
 
 Surface and Volume Properties
  Accessible surface: 727.867  Positive charged surface: 500.904  Negative charged surface: 226.963  Volume: 381.75
  Hydrophobic surface: 573.831  Hydrophilic surface: 154.036
 
 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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MMs03956234
VITASM-ZINC04680859