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CHEMBLOCK-ZINC00034369

 MMsINC code: MMs00486649
Type: Neutral
Formula: C15H20N2O3
SMILES:   o1cccc1CNCc1c(C)c([nH]c1C)C(OCC)=O
InChI:   InChI=1/C15H20N2O3/c1-4-19-15(18)14-10(2)13(11(3)17-14)9-16-8-12-6-5-7-20-12/h5-7,16-17H,4,8-9H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.2094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.336 g/mol  logS: -2.42379  SlogP: 3.22384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0978535  Sterimol/B1: 2.94065  Sterimol/B2: 4.09936  Sterimol/B3: 5.16816
  Sterimol/B4: 5.37268  Sterimol/L: 17.1356 
 
 Surface and Volume Properties
  Accessible surface: 559.129  Positive charged surface: 361.12  Negative charged surface: 198.009  Volume: 279.75
  Hydrophobic surface: 435.216  Hydrophilic surface: 123.913
 
 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


MMs00486650
CHEMBLOCK-ZINC00034369