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PEAKDALE-ZINC01743181

 MMsINC code: MMs02615511
Type: Neutral
Formula: C14H22N2O3
SMILES:   o1cccc1C(=O)N(CCOC)C1CCN(CC1)C
InChI:   InChI=1/C14H22N2O3/c1-15-7-5-12(6-8-15)16(9-11-18-2)14(17)13-4-3-10-19-13/h3-4,10,12H,5-9,11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.2498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.341 g/mol  logS: -1.7695  SlogP: 1.4624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13012  Sterimol/B1: 2.70986  Sterimol/B2: 4.47853  Sterimol/B3: 4.6656
  Sterimol/B4: 4.89652  Sterimol/L: 14.021 
 
 Surface and Volume Properties
  Accessible surface: 494.299  Positive charged surface: 405.593  Negative charged surface: 88.7067  Volume: 267.625
  Hydrophobic surface: 473.192  Hydrophilic surface: 21.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02615512
PEAKDALE-ZINC01743181