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PUBCHEM-ZINC05846771

 MMsINC code: MMs03414135
Type: Neutral
Formula: C14H22N2O2
SMILES:   Oc1ccc(cc1)C(=O)NCCCN(CC)CC
InChI:   InChI=1/C14H22N2O2/c1-3-16(4-2)11-5-10-15-14(18)12-6-8-13(17)9-7-12/h6-9,17H,3-5,10-11H2,1-2H3,(H,15,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.5997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.342 g/mol  logS: -1.92314  SlogP: 1.8539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409923  Sterimol/B1: 2.38886  Sterimol/B2: 2.47152  Sterimol/B3: 4.66595
  Sterimol/B4: 6.18126  Sterimol/L: 16.3705 
 
 Surface and Volume Properties
  Accessible surface: 534.664  Positive charged surface: 370.669  Negative charged surface: 163.995  Volume: 266.875
  Hydrophobic surface: 393.772  Hydrophilic surface: 140.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03414136
PUBCHEM-ZINC05846771