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IFLAB-ZINC02966240

 MMsINC code: MMs02004001
Type: Neutral
Formula: C22H25N2O4+
SMILES:   O1CCOc2c1cc(cc2)C1(O)N2C(=[N+](C1)c1ccccc1OC)CCCC2
InChI:   InChI=1/C22H25N2O4/c1-26-18-7-3-2-6-17(18)23-15-22(25,24-11-5-4-8-21(23)24)16-9-10-19-20(14-16)28-13-12-27-19/h2-3,6-7,9-10,14,25H,4-5,8,11-13,15H2,1H3/q+1/t22-/m0/s1

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Potential Energy
Epot(MMFF94)=127.411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.452 g/mol  logS: -3.94981  SlogP: 3.1652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182567  Sterimol/B1: 2.35794  Sterimol/B2: 2.35966  Sterimol/B3: 5.85811
  Sterimol/B4: 9.21509  Sterimol/L: 15.7365 
 
 Surface and Volume Properties
  Accessible surface: 611.745  Positive charged surface: 471.536  Negative charged surface: 140.209  Volume: 366.25
  Hydrophobic surface: 546.473  Hydrophilic surface: 65.272
 
 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.