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PUBCHEM-ZINC00889946

 MMsINC code: MMs02741464
Type: Neutral
Formula: C20H24IN2O2+
SMILES:   Ic1ccc(OCC(O)Cn2c3c([n+](C)c2CCC)cccc3)cc1
InChI:   InChI=1/C20H24IN2O2/c1-3-6-20-22(2)18-7-4-5-8-19(18)23(20)13-16(24)14-25-17-11-9-15(21)10-12-17/h4-5,7-12,16,24H,3,6,13-14H2,1-2H3/q+1/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=79.7758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.328 g/mol  logS: -4.91119  SlogP: 4.08837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718699  Sterimol/B1: 2.0647  Sterimol/B2: 2.96241  Sterimol/B3: 4.50588
  Sterimol/B4: 10.6351  Sterimol/L: 18.4047 
 
 Surface and Volume Properties
  Accessible surface: 658.747  Positive charged surface: 374.593  Negative charged surface: 284.154  Volume: 367.75
  Hydrophobic surface: 562.152  Hydrophilic surface: 96.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.