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IFLAB-ZINC02974503

 MMsINC code: MMs02004211
Type: Neutral
Formula: C23H27N2O4+
SMILES:   O1CCOc2c1cc(cc2)C1(O)N2C(=[N+](C1)c1ccccc1OC)CCCCC2
InChI:   InChI=1/C23H27N2O4/c1-27-19-8-5-4-7-18(19)24-16-23(26,25-12-6-2-3-9-22(24)25)17-10-11-20-21(15-17)29-14-13-28-20/h4-5,7-8,10-11,15,26H,2-3,6,9,12-14,16H2,1H3/q+1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.479 g/mol  logS: -4.15158  SlogP: 3.5553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145901  Sterimol/B1: 2.4175  Sterimol/B2: 3.98555  Sterimol/B3: 6.81456
  Sterimol/B4: 7.05434  Sterimol/L: 16.375 
 
 Surface and Volume Properties
  Accessible surface: 638.435  Positive charged surface: 478.179  Negative charged surface: 160.256  Volume: 381
  Hydrophobic surface: 573.733  Hydrophilic surface: 64.702
 
 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.