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PUBCHEM-ZINC05498412

 MMsINC code: MMs03287424
Type: Ionized
Formula: C12H29N2O2+
SMILES:   OCC(NCC[NH2+]C(C(C)C)CO)C(C)C
InChI:   InChI=1/C12H28N2O2/c1-9(2)11(7-15)13-5-6-14-12(8-16)10(3)4/h9-16H,5-8H2,1-4H3/p+1/t11-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.2121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.376 g/mol  logS: -0.15645  SlogP: -0.8268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511425  Sterimol/B1: 2.00734  Sterimol/B2: 2.44847  Sterimol/B3: 3.38292
  Sterimol/B4: 6.64692  Sterimol/L: 15.7899 
 
 Surface and Volume Properties
  Accessible surface: 516.702  Positive charged surface: 410.881  Negative charged surface: 105.82  Volume: 265.5
  Hydrophobic surface: 349.662  Hydrophilic surface: 167.04
 
 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:


MMs03287423
PUBCHEM-ZINC05498412