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PUBCHEM-ZINC06388276

 MMsINC code: MMs03701196
Type: Neutral
Formula: C17H22N2O2
SMILES:   OC(=O)C1(CCC(C1(C)C)c1nc2c(n1C)cccc2)C
InChI:   InChI=1/C17H22N2O2/c1-16(2)11(9-10-17(16,3)15(20)21)14-18-12-7-5-6-8-13(12)19(14)4/h5-8,11H,9-10H2,1-4H3,(H,20,21)/t11-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.375 g/mol  logS: -3.17868  SlogP: 3.927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149918  Sterimol/B1: 2.30815  Sterimol/B2: 3.44483  Sterimol/B3: 5.59954
  Sterimol/B4: 5.81704  Sterimol/L: 14.1938 
 
 Surface and Volume Properties
  Accessible surface: 500.657  Positive charged surface: 329.027  Negative charged surface: 171.631  Volume: 286.625
  Hydrophobic surface: 382.317  Hydrophilic surface: 118.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03701197
PUBCHEM-ZINC06388276