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NCID-ZINC01727645

 MMsINC code: MMs02351157
Type: Neutral
Formula: C12H18N2O2
SMILES:   O(C(=O)c1ccc(NCC(N)(C)C)cc1)C
InChI:   InChI=1/C12H18N2O2/c1-12(2,13)8-14-10-6-4-9(5-7-10)11(15)16-3/h4-7,14H,8,13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.288 g/mol  logS: -1.90885  SlogP: 1.6224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410391  Sterimol/B1: 2.12048  Sterimol/B2: 3.41937  Sterimol/B3: 3.54459
  Sterimol/B4: 5.63551  Sterimol/L: 15.3226 
 
 Surface and Volume Properties
  Accessible surface: 474.891  Positive charged surface: 332.206  Negative charged surface: 142.685  Volume: 231.25
  Hydrophobic surface: 339.705  Hydrophilic surface: 135.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02351158
NCID-ZINC01727645