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PUBCHEM-ZINC00397287

 MMsINC code: MMs02674018
Type: Neutral
Formula: C16H26N2O
SMILES:   O=C(Nc1c(cccc1C(C)C)C(C)C)NC(C)C
InChI:   InChI=1/C16H26N2O/c1-10(2)13-8-7-9-14(11(3)4)15(13)18-16(19)17-12(5)6/h7-12H,1-6H3,(H2,17,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.51 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.397 g/mol  logS: -4.46443  SlogP: 4.4633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172279  Sterimol/B1: 2.38157  Sterimol/B2: 2.97782  Sterimol/B3: 4.85085
  Sterimol/B4: 8.45922  Sterimol/L: 13.1787 
 
 Surface and Volume Properties
  Accessible surface: 534.585  Positive charged surface: 367.995  Negative charged surface: 166.59  Volume: 290.125
  Hydrophobic surface: 381.145  Hydrophilic surface: 153.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.