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PUBCHEM-ZINC02181860

 MMsINC code: MMs02882395
Type: Neutral
Formula: C13H22N2O
SMILES:   OC(CNCCNCc1ccc(cc1)C)C
InChI:   InChI=1/C13H22N2O/c1-11-3-5-13(6-4-11)10-15-8-7-14-9-12(2)16/h3-6,12,14-16H,7-10H2,1-2H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.7835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.332 g/mol  logS: -1.49091  SlogP: 1.32142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472827  Sterimol/B1: 2.5385  Sterimol/B2: 2.67895  Sterimol/B3: 4.21276
  Sterimol/B4: 4.51346  Sterimol/L: 18.2138 
 
 Surface and Volume Properties
  Accessible surface: 524.088  Positive charged surface: 377.769  Negative charged surface: 146.319  Volume: 248.5
  Hydrophobic surface: 419.899  Hydrophilic surface: 104.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules


MMs02882396
PUBCHEM-ZINC02181860