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IFLAB-ZINC02974521

 MMsINC code: MMs02004220
Type: Neutral
Formula: C24H31N2O3+
SMILES:   O(C)c1cc(ccc1OC)C1(O)N2C(=[N+](C1)c1cc(ccc1C)C)CCCCC2
InChI:   InChI=1/C24H31N2O3/c1-17-9-10-18(2)20(14-17)25-16-24(27,26-13-7-5-6-8-23(25)26)19-11-12-21(28-3)22(15-19)29-4/h9-12,14-15,27H,5-8,13,16H2,1-4H3/q+1/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.523 g/mol  logS: -4.58675  SlogP: 4.40954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236076  Sterimol/B1: 3.14324  Sterimol/B2: 4.43579  Sterimol/B3: 5.25699
  Sterimol/B4: 8.07179  Sterimol/L: 16.18 
 
 Surface and Volume Properties
  Accessible surface: 659.168  Positive charged surface: 496.405  Negative charged surface: 162.763  Volume: 401.25
  Hydrophobic surface: 596.481  Hydrophilic surface: 62.687
 
 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.