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NCID-ZINC01672708

 MMsINC code: MMs02308754
Type: Neutral
Formula: C16H24N2O2
SMILES:   O1C(CN(CC1C)CC(=O)Nc1c(cccc1C)C)C
InChI:   InChI=1/C16H24N2O2/c1-11-6-5-7-12(2)16(11)17-15(19)10-18-8-13(3)20-14(4)9-18/h5-7,13-14H,8-10H2,1-4H3,(H,17,19)/t13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.38 g/mol  logS: -2.7517  SlogP: 2.35114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16371  Sterimol/B1: 2.44706  Sterimol/B2: 4.02594  Sterimol/B3: 4.33457
  Sterimol/B4: 6.90984  Sterimol/L: 14.1955 
 
 Surface and Volume Properties
  Accessible surface: 534.753  Positive charged surface: 381.769  Negative charged surface: 152.984  Volume: 287.5
  Hydrophobic surface: 459.392  Hydrophilic surface: 75.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02308755
NCID-ZINC01672708