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AURORAFEINCHEMIE-ZINC01530633

 MMsINC code: MMs00448521
Type: Ionized
Formula: C10H25N2O2+
SMILES:   OCC(NCC[NH2+]C(CC)CO)CC
InChI:   InChI=1/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/p+1/t9-,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.0182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.322 g/mol  logS: 0.24709  SlogP: -1.3188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0811903  Sterimol/B1: 2.48109  Sterimol/B2: 2.89105  Sterimol/B3: 4.61187
  Sterimol/B4: 5.34605  Sterimol/L: 13.8254 
 
 Surface and Volume Properties
  Accessible surface: 480.424  Positive charged surface: 394.849  Negative charged surface: 85.575  Volume: 229.5
  Hydrophobic surface: 332.911  Hydrophilic surface: 147.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:


MMs00448520
AURORAFEINCHEMIE-ZINC01530633