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FDA-ZINC00004413

 MMsINC code: MMs01724973
Type: Neutral
Formula: C14H22N2O2
SMILES:   O(C(=O)N(CC)C)c1cc(ccc1)C(N(C)C)C
InChI:   InChI=1/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.9477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.342 g/mol  logS: -1.99214  SlogP: 2.8552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114868  Sterimol/B1: 2.80681  Sterimol/B2: 3.3916  Sterimol/B3: 4.84516
  Sterimol/B4: 5.14698  Sterimol/L: 14.993 
 
 Surface and Volume Properties
  Accessible surface: 518.143  Positive charged surface: 413.501  Negative charged surface: 104.642  Volume: 267.25
  Hydrophobic surface: 450.515  Hydrophilic surface: 67.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01724974
FDA-ZINC00004413