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CHEMBLOCK-ZINC00036902

 MMsINC code: MMs00487746
Type: Neutral
Formula: C16H26N2O2
SMILES:   o1cccc1C(=O)N(C)C1CC(N(C)C(C1)(C)C)(C)C
InChI:   InChI=1/C16H26N2O2/c1-15(2)10-12(11-16(3,4)18(15)6)17(5)14(19)13-8-7-9-20-13/h7-9,12H,10-11H2,1-6H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.7925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.396 g/mol  logS: -2.9357  SlogP: 3.003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152445  Sterimol/B1: 2.40019  Sterimol/B2: 3.24026  Sterimol/B3: 5.14622
  Sterimol/B4: 6.35682  Sterimol/L: 14.7145 
 
 Surface and Volume Properties
  Accessible surface: 507.56  Positive charged surface: 343.453  Negative charged surface: 164.107  Volume: 292.75
  Hydrophobic surface: 411.05  Hydrophilic surface: 96.51
 
 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


MMs00487747
CHEMBLOCK-ZINC00036902