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ENAMINE-ZINC06508906

 MMsINC code: MMs01665256
Type: Neutral
Formula: C17H22N3O3+
SMILES:   O1c2cc(ccc2OC1)CNC(=O)CC(n1cc[nH+]c1)CCC
InChI:   InChI=1/C17H21N3O3/c1-2-3-14(20-7-6-18-11-20)9-17(21)19-10-13-4-5-15-16(8-13)23-12-22-15/h4-8,11,14H,2-3,9-10,12H2,1H3,(H,19,21)/p+1/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.4701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.381 g/mol  logS: -2.68041  SlogP: 2.4405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10231  Sterimol/B1: 2.00594  Sterimol/B2: 3.77811  Sterimol/B3: 4.6999
  Sterimol/B4: 7.78677  Sterimol/L: 16.5291 
 
 Surface and Volume Properties
  Accessible surface: 601.351  Positive charged surface: 465.542  Negative charged surface: 135.808  Volume: 313.125
  Hydrophobic surface: 388.857  Hydrophilic surface: 212.494
 
 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


MMs01665257
ENAMINE-ZINC06508906