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IFLAB-ZINC02966260

 MMsINC code: MMs02004011
Type: Neutral
Formula: C23H27N2O3+
SMILES:   O1CCOc2c1cc(cc2)C1(O)N2C(=[N+](C1)c1cccc(C)c1C)CCCC2
InChI:   InChI=1/C23H27N2O3/c1-16-6-5-7-19(17(16)2)24-15-23(26,25-11-4-3-8-22(24)25)18-9-10-20-21(14-18)28-13-12-27-20/h5-7,9-10,14,26H,3-4,8,11-13,15H2,1-2H3/q+1/t23-/m0/s1

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Potential Energy
Epot(MMFF94)=124.393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.48 g/mol  logS: -4.53382  SlogP: 3.77344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169103  Sterimol/B1: 2.32755  Sterimol/B2: 2.98105  Sterimol/B3: 5.26743
  Sterimol/B4: 9.7179  Sterimol/L: 15.7063 
 
 Surface and Volume Properties
  Accessible surface: 617.059  Positive charged surface: 454.648  Negative charged surface: 162.411  Volume: 375.5
  Hydrophobic surface: 550.933  Hydrophilic surface: 66.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.