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NCID-ZINC01640947

 MMsINC code: MMs02283001
Type: Neutral
Formula: C14H24N2O
SMILES:   OC(CCC)CNCc1ccc(N(C)C)cc1
InChI:   InChI=1/C14H24N2O/c1-4-5-14(17)11-15-10-12-6-8-13(9-7-12)16(2)3/h6-9,14-15,17H,4-5,10-11H2,1-3H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.359 g/mol  logS: -1.89445  SlogP: 2.2696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481131  Sterimol/B1: 2.67715  Sterimol/B2: 3.32037  Sterimol/B3: 4.00102
  Sterimol/B4: 4.20696  Sterimol/L: 17.6577 
 
 Surface and Volume Properties
  Accessible surface: 529.981  Positive charged surface: 422.423  Negative charged surface: 107.558  Volume: 263.375
  Hydrophobic surface: 451.196  Hydrophilic surface: 78.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02283002
NCID-ZINC01640947