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CHEMBRIDGE-ZINC04744213

 MMsINC code: MMs00782365
Type: Ionized
Formula: C17H33N2O+
SMILES:   O=C(N1CCC([NH+]2CC(CC(C2)C)C)CC1)CC(C)C
InChI:   InChI=1/C17H32N2O/c1-13(2)9-17(20)18-7-5-16(6-8-18)19-11-14(3)10-15(4)12-19/h13-16H,5-12H2,1-4H3/p+1/t14-,15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.3479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.464 g/mol  logS: -2.48026  SlogP: 1.5843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10684  Sterimol/B1: 2.26743  Sterimol/B2: 4.0847  Sterimol/B3: 4.0944
  Sterimol/B4: 6.48858  Sterimol/L: 16.777 
 
 Surface and Volume Properties
  Accessible surface: 572.661  Positive charged surface: 464.412  Negative charged surface: 108.249  Volume: 320.25
  Hydrophobic surface: 460.909  Hydrophilic surface: 111.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00782364
CHEMBRIDGE-ZINC04744213