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PHARMEK-ZINC01826081

 MMsINC code: MMs02622622
Type: Ionized
Formula: C14H20N3O2+
SMILES:   O=C1N2C(C3CC(CN(C3)C(=O)C([NH3+])C)C2)=CC=C1
InChI:   InChI=1/C14H19N3O2/c1-9(15)14(19)16-6-10-5-11(8-16)12-3-2-4-13(18)17(12)7-10/h2-4,9-11H,5-8,15H2,1H3/p+1/t9-,10+,11-/m1/s1

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Potential Energy
Epot(MMFF94)=43.1623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.333 g/mol  logS: -1.27617  SlogP: -0.6226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.327978  Sterimol/B1: 3.71631  Sterimol/B2: 3.96949  Sterimol/B3: 4.44255
  Sterimol/B4: 6.42212  Sterimol/L: 10.6542 
 
 Surface and Volume Properties
  Accessible surface: 455.286  Positive charged surface: 340.068  Negative charged surface: 115.218  Volume: 256.75
  Hydrophobic surface: 314.561  Hydrophilic surface: 140.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs02622621
PHARMEK-ZINC01826081