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PUBCHEM-ZINC03627815

 MMsINC code: MMs03026413
Type: Ionized
Formula: C17H22N3O3+
SMILES:   O1CC[NH+](CC1)CCN1N=C(C=C(C)C1=O)c1cc(O)ccc1
InChI:   InChI=1/C17H21N3O3/c1-13-11-16(14-3-2-4-15(21)12-14)18-20(17(13)22)6-5-19-7-9-23-10-8-19/h2-4,11-12,21H,5-10H2,1H3/p+1

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Potential Energy
Epot(MMFF94)=90.4331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.381 g/mol  logS: -2.4377  SlogP: -0.2001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704937  Sterimol/B1: 2.0628  Sterimol/B2: 3.23211  Sterimol/B3: 3.43302
  Sterimol/B4: 10.3885  Sterimol/L: 15.2624 
 
 Surface and Volume Properties
  Accessible surface: 585.616  Positive charged surface: 418.942  Negative charged surface: 166.674  Volume: 309.375
  Hydrophobic surface: 459.771  Hydrophilic surface: 125.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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Parent related molecule:


MMs03026412
PUBCHEM-ZINC03627815