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ASINEX-ZINC00781065

 MMsINC code: MMs00160872
Type: Neutral
Formula: C21H27N2O3+
SMILES:   O(CC(O)Cn1c2c([n+](CC)c1CC)cccc2)c1cc(OC)ccc1
InChI:   InChI=1/C21H27N2O3/c1-4-21-22(5-2)19-11-6-7-12-20(19)23(21)14-16(24)15-26-18-10-8-9-17(13-18)25-3/h6-13,16,24H,4-5,14-15H2,1-3H3/q+1/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=91.426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.458 g/mol  logS: -3.78204  SlogP: 3.49237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542929  Sterimol/B1: 2.51723  Sterimol/B2: 3.10931  Sterimol/B3: 4.54581
  Sterimol/B4: 9.12245  Sterimol/L: 18.9752 
 
 Surface and Volume Properties
  Accessible surface: 644.228  Positive charged surface: 438.849  Negative charged surface: 205.379  Volume: 364.75
  Hydrophobic surface: 522.148  Hydrophilic surface: 122.08
 
 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.