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FDA-ZINC00967938

MMsINC code: MMs01725388

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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=49.248 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: 0.127824  Sterimol/B1: 2.90874  Sterimol/B2: 4.32037  Sterimol/B3: 4.80745
  Sterimol/B4: 5.49647  Sterimol/L: 14.2676 
 
 Surface and Volume Properties
  Accessible surface: 519.734  Positive charged surface: 414.677  Negative charged surface: 105.057  Volume: 268.125
  Hydrophobic surface: 455.092  Hydrophilic surface: 64.642
 
 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


MMs01725389
FDA-ZINC00967938