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PUBCHEM-ZINC03629556

 MMsINC code: MMs03026930
Type: Ionized
Formula: C14H24N3O2+
SMILES:   O=C1N(C)C(=O)N(C2=C1CCC2)CC[NH+](CC)CC
InChI:   InChI=1/C14H23N3O2/c1-4-16(5-2)9-10-17-12-8-6-7-11(12)13(18)15(3)14(17)19/h4-10H2,1-3H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.2001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.365 g/mol  logS: -1.15183  SlogP: 0.2431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.094799  Sterimol/B1: 2.63742  Sterimol/B2: 2.93918  Sterimol/B3: 4.57204
  Sterimol/B4: 7.62607  Sterimol/L: 13.3821 
 
 Surface and Volume Properties
  Accessible surface: 512.215  Positive charged surface: 397.605  Negative charged surface: 114.61  Volume: 276.25
  Hydrophobic surface: 390.329  Hydrophilic surface: 121.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs03026929
PUBCHEM-ZINC03629556