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PUBCHEM-ZINC01998790

MMsINC code: MMs02841270

Type: Neutral
Formula: C13H20N2O2
SMILES:   O(C(=O)NC)c1cc(ccc1)C(N(C)C)CC
InChI:   InChI=1/C13H20N2O2/c1-5-12(15(3)4)10-7-6-8-11(9-10)17-13(16)14-2/h6-9,12H,5H2,1-4H3,(H,14,16)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=78.8297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.315 g/mol  logS: -1.97269  SlogP: 2.513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0903916  Sterimol/B1: 2.34522  Sterimol/B2: 2.445  Sterimol/B3: 4.98084
  Sterimol/B4: 6.73968  Sterimol/L: 14.421 
 
 Surface and Volume Properties
  Accessible surface: 482.589  Positive charged surface: 373.698  Negative charged surface: 108.89  Volume: 246.125
  Hydrophobic surface: 393.554  Hydrophilic surface: 89.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02841271
PUBCHEM-ZINC01998790