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CHEMBRIDGE-ZINC00294969

 MMsINC code: MMs00602840
Type: Neutral
Formula: C19H24NS+
SMILES:   s1c2c([n+](CC)c1\C=C\1/CC(CC(=C/1)C)C)cc(cc2)C
InChI:   InChI=1/C19H24NS/c1-5-20-17-11-13(2)6-7-18(17)21-19(20)12-16-9-14(3)8-15(4)10-16/h6-7,9,11-12,15H,5,8,10H2,1-4H3/q+1/b16-12-/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=95.6757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.474 g/mol  logS: -5.46777  SlogP: 5.54312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499976  Sterimol/B1: 1.98286  Sterimol/B2: 2.55449  Sterimol/B3: 4.65904
  Sterimol/B4: 7.43063  Sterimol/L: 16.3941 
 
 Surface and Volume Properties
  Accessible surface: 565.281  Positive charged surface: 374.279  Negative charged surface: 191.003  Volume: 315.875
  Hydrophobic surface: 500.676  Hydrophilic surface: 64.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.