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AURORAFEINCHEMIE-ZINC03881762

 MMsINC code: MMs00457590
Type: Ionized
Formula: C14H20N3O2+
SMILES:   O=C1N2C(C3CC(CN(C3)C(=O)CC[NH3+])C2)=CC=C1
InChI:   InChI=1/C14H19N3O2/c15-5-4-13(18)16-7-10-6-11(9-16)12-2-1-3-14(19)17(12)8-10/h1-3,10-11H,4-9,15H2/p+1/t10-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=24.7558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.333 g/mol  logS: -0.83088  SlogP: -0.621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.28117  Sterimol/B1: 2.46056  Sterimol/B2: 3.35386  Sterimol/B3: 5.00641
  Sterimol/B4: 8.0312  Sterimol/L: 11.9196 
 
 Surface and Volume Properties
  Accessible surface: 472.28  Positive charged surface: 366.105  Negative charged surface: 106.175  Volume: 258.625
  Hydrophobic surface: 322.323  Hydrophilic surface: 149.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00457589
AURORAFEINCHEMIE-ZINC03881762