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ENAMINE-ZINC03282094

MMsINC code: MMs01348527

Type: Neutral
Formula: C19H23N2O3+
SMILES:   O1c2c(OCC1C[NH2+]C(C(=O)NCc1ccccc1)C)cccc2
InChI:   InChI=1/C19H22N2O3/c1-14(19(22)21-11-15-7-3-2-4-8-15)20-12-16-13-23-17-9-5-6-10-18(17)24-16/h2-10,14,16,20H,11-13H2,1H3,(H,21,22)/p+1/t14-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=71.7185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.404 g/mol  logS: -3.64471  SlogP: 1.3611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395677  Sterimol/B1: 2.36526  Sterimol/B2: 2.88428  Sterimol/B3: 4.59517
  Sterimol/B4: 7.63904  Sterimol/L: 19.7012 
 
 Surface and Volume Properties
  Accessible surface: 630.115  Positive charged surface: 411.529  Negative charged surface: 218.587  Volume: 330.25
  Hydrophobic surface: 536.785  Hydrophilic surface: 93.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01348528
ENAMINE-ZINC03282094