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PUBCHEM-ZINC06024382

 MMsINC code: MMs03499302
Type: Neutral
Formula: C18H27N3O
SMILES:   O(CCCC)CCCNCc1cn[nH]c1-c1ccc(cc1)C
InChI:   InChI=1/C18H27N3O/c1-3-4-11-22-12-5-10-19-13-17-14-20-21-18(17)16-8-6-15(2)7-9-16/h6-9,14,19H,3-5,10-13H2,1-2H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=41.8236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.434 g/mol  logS: -3.81913  SlogP: 3.94792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345105  Sterimol/B1: 2.38281  Sterimol/B2: 3.8682  Sterimol/B3: 5.42125
  Sterimol/B4: 6.8985  Sterimol/L: 18.4128 
 
 Surface and Volume Properties
  Accessible surface: 630.612  Positive charged surface: 470.753  Negative charged surface: 159.86  Volume: 326.5
  Hydrophobic surface: 521.872  Hydrophilic surface: 108.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03499303
PUBCHEM-ZINC06024382