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ASINEX-ZINC04587593

 MMsINC code: MMs00353913
Type: Neutral
Formula: C21H24NO+
SMILES:   O1CC2CC(C1c1ccc[n+](c1)Cc1ccccc1)C(=CC2)C
InChI:   InChI=1/C21H24NO/c1-16-9-10-18-12-20(16)21(23-15-18)19-8-5-11-22(14-19)13-17-6-3-2-4-7-17/h2-9,11,14,18,20-21H,10,12-13,15H2,1H3/q+1/t18-,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.429 g/mol  logS: -2.93086  SlogP: 4.4281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146554  Sterimol/B1: 2.25623  Sterimol/B2: 3.37832  Sterimol/B3: 6.10921
  Sterimol/B4: 6.22952  Sterimol/L: 15.0539 
 
 Surface and Volume Properties
  Accessible surface: 552.616  Positive charged surface: 381.215  Negative charged surface: 171.401  Volume: 318.25
  Hydrophobic surface: 505.804  Hydrophilic surface: 46.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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.