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IFLAB-ZINC02966293

 MMsINC code: MMs02004028
Type: Neutral
Formula: C23H27N2O3+
SMILES:   O1CCOc2c1cc(cc2)C1(O)N2C(=[N+](C1)c1cc(ccc1C)C)CCCC2
InChI:   InChI=1/C23H27N2O3/c1-16-6-7-17(2)19(13-16)24-15-23(26,25-10-4-3-5-22(24)25)18-8-9-20-21(14-18)28-12-11-27-20/h6-9,13-14,26H,3-5,10-12,15H2,1-2H3/q+1/t23-/m1/s1

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Potential Energy
Epot(MMFF94)=115.16 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: 0.184432  Sterimol/B1: 2.30578  Sterimol/B2: 2.5547  Sterimol/B3: 5.9406
  Sterimol/B4: 9.95205  Sterimol/L: 15.619 
 
 Surface and Volume Properties
  Accessible surface: 632.064  Positive charged surface: 459.172  Negative charged surface: 172.892  Volume: 375.25
  Hydrophobic surface: 568.888  Hydrophilic surface: 63.176
 
 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.