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ACDBLOCKS-ZINC04235118

 MMsINC code: MMs00002395
Type: Neutral
Formula: C15H18N2O2
SMILES:   OC(=O)c1c(n(nc1C)-c1ccccc1)C(C)(C)C
InChI:   InChI=1/C15H18N2O2/c1-10-12(14(18)19)13(15(2,3)4)17(16-10)11-8-6-5-7-9-11/h5-9H,1-4H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.321 g/mol  logS: -2.74028  SlogP: 3.17642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156124  Sterimol/B1: 2.44968  Sterimol/B2: 3.01911  Sterimol/B3: 3.87165
  Sterimol/B4: 7.60369  Sterimol/L: 12.8916 
 
 Surface and Volume Properties
  Accessible surface: 468.509  Positive charged surface: 274.755  Negative charged surface: 193.754  Volume: 256.375
  Hydrophobic surface: 338.689  Hydrophilic surface: 129.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00002396
ACDBLOCKS-ZINC04235118