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IFLAB-ZINC02966297

 MMsINC code: MMs02004030
Type: Neutral
Formula: C19H23N2OS+
SMILES:   s1cccc1C1(O)N2C(=[N+](C1)c1cc(ccc1C)C)CCCC2
InChI:   InChI=1/C19H23N2OS/c1-14-8-9-15(2)16(12-14)20-13-19(22,17-6-5-11-23-17)21-10-4-3-7-18(20)21/h5-6,8-9,11-12,22H,3-4,7,10,13H2,1-2H3/q+1/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=78.0618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.472 g/mol  logS: -4.09089  SlogP: 4.06374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.284353  Sterimol/B1: 2.49489  Sterimol/B2: 2.80382  Sterimol/B3: 5.9581
  Sterimol/B4: 7.65642  Sterimol/L: 13.0454 
 
 Surface and Volume Properties
  Accessible surface: 554.135  Positive charged surface: 355.256  Negative charged surface: 198.88  Volume: 324.375
  Hydrophobic surface: 509.952  Hydrophilic surface: 44.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules: no related molecules available.