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CHEMBLOCK-ZINC06658023

 MMsINC code: MMs00581465
Type: Neutral
Formula: C16H24N2O2
SMILES:   O(C(=O)c1ccc(N)cc1)C1CC(NC(C1)(C)C)(C)C
InChI:   InChI=1/C16H24N2O2/c1-15(2)9-13(10-16(3,4)18-15)20-14(19)11-5-7-12(17)8-6-11/h5-8,13,18H,9-10,17H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.4144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.38 g/mol  logS: -3.11565  SlogP: 2.7348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101174  Sterimol/B1: 1.969  Sterimol/B2: 3.65797  Sterimol/B3: 5.67487
  Sterimol/B4: 5.77642  Sterimol/L: 15.3546 
 
 Surface and Volume Properties
  Accessible surface: 534.703  Positive charged surface: 363.362  Negative charged surface: 171.341  Volume: 286.75
  Hydrophobic surface: 368.519  Hydrophilic surface: 166.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00581466
CHEMBLOCK-ZINC06658023