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TIMTEC-ZINC00097891

 MMsINC code: MMs03945774
Type: Neutral
Formula: C17H20N3O3+
SMILES:   O1C(CN(CC1C)C(=O)c1ccccc1C(=O)c1[nH+]cc[nH]1)C
InChI:   InChI=1/C17H19N3O3/c1-11-9-20(10-12(2)23-11)17(22)14-6-4-3-5-13(14)15(21)16-18-7-8-19-16/h3-8,11-12H,9-10H2,1-2H3,(H,18,19)/p+1/t11-,12+

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Potential Energy
Epot(MMFF94)=109.615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.365 g/mol  logS: -2.85538  SlogP: 1.3092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.299888  Sterimol/B1: 3.14763  Sterimol/B2: 5.66424  Sterimol/B3: 5.69288
  Sterimol/B4: 5.8793  Sterimol/L: 12.9603 
 
 Surface and Volume Properties
  Accessible surface: 531.865  Positive charged surface: 370.928  Negative charged surface: 160.937  Volume: 300.375
  Hydrophobic surface: 343.65  Hydrophilic surface: 188.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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: no related molecules available.