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ASINEX-ZINC02144901

 MMsINC code: MMs00264252
Type: Ionized
Formula: C23H32NO2+
SMILES:   O1C2C(CCC1(C#CC[NH+]1CCCCC1)C)C(Oc1c2cccc1)(C)C
InChI:   InChI=1/C23H31NO2/c1-22(2)19-12-14-23(3,13-9-17-24-15-7-4-8-16-24)26-21(19)18-10-5-6-11-20(18)25-22/h5-6,10-11,19,21H,4,7-8,12,14-17H2,1-3H3/p+1/t19-,21-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.6858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.514 g/mol  logS: -4.86653  SlogP: 3.25171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123287  Sterimol/B1: 2.3842  Sterimol/B2: 3.84804  Sterimol/B3: 5.50472
  Sterimol/B4: 8.13742  Sterimol/L: 16.2698 
 
 Surface and Volume Properties
  Accessible surface: 641.62  Positive charged surface: 487.292  Negative charged surface: 154.328  Volume: 379.625
  Hydrophobic surface: 547.747  Hydrophilic surface: 93.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00264251
ASINEX-ZINC02144901