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KEYORGANICS-ZINC01406629

 MMsINC code: MMs02109532
Type: Neutral
Formula: C16H20N2O2
SMILES:   O(C(=O)c1c(n(nc1C)-c1cccc(C)c1C)C)CC
InChI:   InChI=1/C16H20N2O2/c1-6-20-16(19)15-12(4)17-18(13(15)5)14-9-7-8-10(2)11(14)3/h7-9H,6H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.348 g/mol  logS: -3.5089  SlogP: 3.28268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113965  Sterimol/B1: 2.25809  Sterimol/B2: 4.15793  Sterimol/B3: 4.8593
  Sterimol/B4: 5.65727  Sterimol/L: 15.4991 
 
 Surface and Volume Properties
  Accessible surface: 541.158  Positive charged surface: 336.365  Negative charged surface: 204.793  Volume: 281
  Hydrophobic surface: 476.275  Hydrophilic surface: 64.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.