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PUBCHEM-ZINC05114591

 MMsINC code: MMs03202814
Type: Ionized
Formula: C17H23N2O+
SMILES:   O=C1NC2=C(C34[NH+](CCCC3C(C=C(C4)C)C2)C)C=C1
InChI:   InChI=1/C17H22N2O/c1-11-8-12-9-15-14(5-6-16(20)18-15)17(10-11)13(12)4-3-7-19(17)2/h5-6,8,12-13H,3-4,7,9-10H2,1-2H3,(H,18,20)/p+1/t12-,13+,17+/m0/s1

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Potential Energy
Epot(MMFF94)=51.7775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.384 g/mol  logS: -2.15516  SlogP: 0.9599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.69334  Sterimol/B1: 2.49727  Sterimol/B2: 2.97418  Sterimol/B3: 5.89415
  Sterimol/B4: 8.75818  Sterimol/L: 10.9354 
 
 Surface and Volume Properties
  Accessible surface: 474.135  Positive charged surface: 359.625  Negative charged surface: 114.51  Volume: 282.625
  Hydrophobic surface: 358.231  Hydrophilic surface: 115.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs03202813
PUBCHEM-ZINC05114591