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IFLAB-ZINC02966367

 MMsINC code: MMs02004066
Type: Neutral
Formula: C22H25N2O4+
SMILES:   O1CCOc2c1cc(cc2)C1(O)N2C(=[N+](C1)c1ccc(OC)cc1)CCCC2
InChI:   InChI=1/C22H25N2O4/c1-26-18-8-6-17(7-9-18)23-15-22(25,24-11-3-2-4-21(23)24)16-5-10-19-20(14-16)28-13-12-27-19/h5-10,14,25H,2-4,11-13,15H2,1H3/q+1/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=120.617 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: 0.151514  Sterimol/B1: 2.21062  Sterimol/B2: 3.16892  Sterimol/B3: 5.32277
  Sterimol/B4: 9.3449  Sterimol/L: 16.8355 
 
 Surface and Volume Properties
  Accessible surface: 631.111  Positive charged surface: 482.399  Negative charged surface: 148.712  Volume: 364.375
  Hydrophobic surface: 554.997  Hydrophilic surface: 76.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.