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AURORAFEINCHEMIE-ZINC02146111

 MMsINC code: MMs00451516
Type: Neutral
Formula: C21H32NO3+
SMILES:   O(C(=O)C(CO)c1ccccc1)C1CC2[N+](C(C1)CC2)(CCCC)C
InChI:   InChI=1/C21H32NO3/c1-3-4-12-22(2)17-10-11-18(22)14-19(13-17)25-21(24)20(15-23)16-8-6-5-7-9-16/h5-9,17-20,23H,3-4,10-15H2,1-2H3/q+1/t17-,18+,19+,20-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.491 g/mol  logS: -3.41657  SlogP: 3.2458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737628  Sterimol/B1: 3.32094  Sterimol/B2: 3.56955  Sterimol/B3: 4.2298
  Sterimol/B4: 5.06236  Sterimol/L: 19.0982 
 
 Surface and Volume Properties
  Accessible surface: 595.347  Positive charged surface: 443.609  Negative charged surface: 151.737  Volume: 355.25
  Hydrophobic surface: 509.571  Hydrophilic surface: 85.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.