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ENAMINE-ZINC05262505

 MMsINC code: MMs01603855
Type: Neutral
Formula: C20H22N3O3+
SMILES:   O(C(=O)c1[nH+]c2n(c1)C=CC=C2)CC(=O)NC(CCC)c1ccccc1
InChI:   InChI=1/C20H21N3O3/c1-2-8-16(15-9-4-3-5-10-15)22-19(24)14-26-20(25)17-13-23-12-7-6-11-18(23)21-17/h3-7,9-13,16H,2,8,14H2,1H3,(H,22,24)/p+1/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=49.5461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.414 g/mol  logS: -4.11065  SlogP: 2.7096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767151  Sterimol/B1: 2.2752  Sterimol/B2: 3.83194  Sterimol/B3: 4.69232
  Sterimol/B4: 9.03858  Sterimol/L: 19.0862 
 
 Surface and Volume Properties
  Accessible surface: 660.358  Positive charged surface: 441.483  Negative charged surface: 218.875  Volume: 348.75
  Hydrophobic surface: 486.655  Hydrophilic surface: 173.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01603856
ENAMINE-ZINC05262505