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IFLAB-ZINC02974611

 MMsINC code: MMs02004269
Type: Neutral
Formula: C24H31N2O4+
SMILES:   O(C)c1cc(ccc1OC)C1(O)N2C(=[N+](C1)c1ccc(OCC)cc1)CCCCC2
InChI:   InChI=1/C24H31N2O4/c1-4-30-20-12-10-19(11-13-20)25-17-24(27,26-15-7-5-6-8-23(25)26)18-9-14-21(28-2)22(16-18)29-3/h9-14,16,27H,4-8,15,17H2,1-3H3/q+1/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.522 g/mol  logS: -4.32995  SlogP: 4.1914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146166  Sterimol/B1: 2.55902  Sterimol/B2: 4.53192  Sterimol/B3: 4.94202
  Sterimol/B4: 8.84043  Sterimol/L: 18.7922 
 
 Surface and Volume Properties
  Accessible surface: 704.345  Positive charged surface: 540.014  Negative charged surface: 164.332  Volume: 410.25
  Hydrophobic surface: 613.359  Hydrophilic surface: 90.986
 
 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.