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IFLAB-ZINC02974637

 MMsINC code: MMs02004282
Type: Neutral
Formula: C23H27N2O3+
SMILES:   O1CCOc2c1cc(cc2)C1(O)N2C(=[N+](C1)c1ccccc1C)CCCCC2
InChI:   InChI=1/C23H27N2O3/c1-17-7-4-5-8-19(17)24-16-23(26,25-12-6-2-3-9-22(24)25)18-10-11-20-21(15-18)28-14-13-27-20/h4-5,7-8,10-11,15,26H,2-3,6,9,12-14,16H2,1H3/q+1/t23-/m0/s1

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Potential Energy
Epot(MMFF94)=145.334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.48 g/mol  logS: -4.26167  SlogP: 3.85512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176179  Sterimol/B1: 2.48026  Sterimol/B2: 3.21098  Sterimol/B3: 6.51857
  Sterimol/B4: 7.62434  Sterimol/L: 16.0912 
 
 Surface and Volume Properties
  Accessible surface: 605.418  Positive charged surface: 432.447  Negative charged surface: 172.971  Volume: 374.25
  Hydrophobic surface: 538.33  Hydrophilic surface: 67.088
 
 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.