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NANOSIN-ZINC01499765

 MMsINC code: MMs02194189
Type: Neutral
Formula: C17H20N2O2
SMILES:   Oc1cc(C)c(NNC(=O)c2ccccc2)cc1C(C)C
InChI:   InChI=1/C17H20N2O2/c1-11(2)14-10-15(12(3)9-16(14)20)18-19-17(21)13-7-5-4-6-8-13/h4-11,18,20H,1-3H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.7371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.359 g/mol  logS: -4.04159  SlogP: 3.58092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041978  Sterimol/B1: 1.98156  Sterimol/B2: 3.61213  Sterimol/B3: 3.63643
  Sterimol/B4: 8.89641  Sterimol/L: 15.3017 
 
 Surface and Volume Properties
  Accessible surface: 545.896  Positive charged surface: 318.105  Negative charged surface: 227.791  Volume: 288
  Hydrophobic surface: 411.815  Hydrophilic surface: 134.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.