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ASINEX-ZINC00817535

 MMsINC code: MMs00179375
Type: Neutral
Formula: C22H28NO3+
SMILES:   O(C(=O)C(O)(c1ccccc1)c1ccccc1)C1CCCC1[N+](C)(C)C
InChI:   InChI=1/C22H28NO3/c1-23(2,3)19-15-10-16-20(19)26-21(24)22(25,17-11-6-4-7-12-17)18-13-8-5-9-14-18/h4-9,11-14,19-20,25H,10,15-16H2,1-3H3/q+1/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.47 g/mol  logS: -3.85363  SlogP: 3.4045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227101  Sterimol/B1: 3.12977  Sterimol/B2: 5.16482  Sterimol/B3: 6.02974
  Sterimol/B4: 6.41894  Sterimol/L: 13.6546 
 
 Surface and Volume Properties
  Accessible surface: 587.403  Positive charged surface: 412.654  Negative charged surface: 174.749  Volume: 362.125
  Hydrophobic surface: 525.426  Hydrophilic surface: 61.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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.