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IFLAB-ZINC00252891

 MMsINC code: MMs01978018
Type: Neutral
Formula: C14H16N2O2
SMILES:   o1cnc(C)c1C(=O)Nc1ccc(cc1)C(C)C
InChI:   InChI=1/C14H16N2O2/c1-9(2)11-4-6-12(7-5-11)16-14(17)13-10(3)15-8-18-13/h4-9H,1-3H3,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.0366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.294 g/mol  logS: -4.14007  SlogP: 3.35872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473239  Sterimol/B1: 2.01221  Sterimol/B2: 3.18878  Sterimol/B3: 3.58354
  Sterimol/B4: 6.25607  Sterimol/L: 15.1193 
 
 Surface and Volume Properties
  Accessible surface: 484.495  Positive charged surface: 332.783  Negative charged surface: 151.711  Volume: 243.625
  Hydrophobic surface: 341.3  Hydrophilic surface: 143.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.