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IFLAB-ZINC02966452

 MMsINC code: MMs02004112
Type: Neutral
Formula: C22H25N2O3+
SMILES:   O1CCOc2c1cc(cc2)C1(O)N2C(=[N+](C1)c1ccccc1C)CCCC2
InChI:   InChI=1/C22H25N2O3/c1-16-6-2-3-7-18(16)23-15-22(25,24-11-5-4-8-21(23)24)17-9-10-19-20(14-17)27-13-12-26-19/h2-3,6-7,9-10,14,25H,4-5,8,11-13,15H2,1H3/q+1/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=112.792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.453 g/mol  logS: -4.0599  SlogP: 3.46502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164228  Sterimol/B1: 2.74243  Sterimol/B2: 4.84981  Sterimol/B3: 5.78297
  Sterimol/B4: 6.50842  Sterimol/L: 15.6901 
 
 Surface and Volume Properties
  Accessible surface: 599.643  Positive charged surface: 430.676  Negative charged surface: 168.967  Volume: 360.625
  Hydrophobic surface: 536.118  Hydrophilic surface: 63.525
 
 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.