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NCID-ZINC01740721

 MMsINC code: MMs02359308
Type: Ionized
Formula: C17H20N3O3-
SMILES:   Oc1ccccc1-c1c(nc(nc1CC)N(CC(=O)[O-])C)CC
InChI:   InChI=1/C17H21N3O3/c1-4-12-16(11-8-6-7-9-14(11)21)13(5-2)19-17(18-12)20(3)10-15(22)23/h6-9,21H,4-5,10H2,1-3H3,(H,22,23)/p-1

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Potential Energy
Epot(MMFF94)=61.6104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.365 g/mol  logS: -4.16793  SlogP: 1.16004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124833  Sterimol/B1: 2.47107  Sterimol/B2: 3.78947  Sterimol/B3: 3.89687
  Sterimol/B4: 9.12077  Sterimol/L: 14.6222 
 
 Surface and Volume Properties
  Accessible surface: 553.1  Positive charged surface: 362.702  Negative charged surface: 189.828  Volume: 308.25
  Hydrophobic surface: 393.466  Hydrophilic surface: 159.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  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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MMs02359307
NCID-ZINC01740721