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IFLAB-ZINC02974613

 MMsINC code: MMs02004270
Type: Neutral
Formula: C24H29N2O4+
SMILES:   O1CCOc2c1cc(cc2)C1(O)N2C(=[N+](C1)c1ccc(OCC)cc1)CCCCC2
InChI:   InChI=1/C24H29N2O4/c1-2-28-20-10-8-19(9-11-20)25-17-24(27,26-13-5-3-4-6-23(25)26)18-7-12-21-22(16-18)30-15-14-29-21/h7-12,16,27H,2-6,13-15,17H2,1H3/q+1/t24-/m0/s1

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Potential Energy
Epot(MMFF94)=151.874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.506 g/mol  logS: -4.47879  SlogP: 3.9454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114105  Sterimol/B1: 2.8926  Sterimol/B2: 3.46916  Sterimol/B3: 5.18505
  Sterimol/B4: 8.68172  Sterimol/L: 18.8372 
 
 Surface and Volume Properties
  Accessible surface: 678.74  Positive charged surface: 501.978  Negative charged surface: 176.761  Volume: 400.625
  Hydrophobic surface: 581.247  Hydrophilic surface: 97.493
 
 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.