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IFLAB-ZINC05153344

 MMsINC code: MMs02075043
Type: Neutral
Formula: C17H22N2O2
SMILES:   O=C1N2CCc3cc(NC(=O)CC(C)(C)C)cc(CC1)c23
InChI:   InChI=1/C17H22N2O2/c1-17(2,3)10-14(20)18-13-8-11-4-5-15(21)19-7-6-12(9-13)16(11)19/h8-9H,4-7,10H2,1-3H3,(H,18,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.8382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.375 g/mol  logS: -3.68752  SlogP: 2.89654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475696  Sterimol/B1: 2.5717  Sterimol/B2: 3.14198  Sterimol/B3: 4.077
  Sterimol/B4: 5.90309  Sterimol/L: 16.1096 
 
 Surface and Volume Properties
  Accessible surface: 535.499  Positive charged surface: 382.414  Negative charged surface: 153.085  Volume: 286.625
  Hydrophobic surface: 409.241  Hydrophilic surface: 126.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.