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AURORAFEINCHEMIE-ZINC04024815

 MMsINC code: MMs00461159
Type: Neutral
Formula: C17H24N2O2
SMILES:   OC(=O)C(NC1=NC(Cc2c1cccc2)(C)C)C(CC)C
InChI:   InChI=1/C17H24N2O2/c1-5-11(2)14(16(20)21)18-15-13-9-7-6-8-12(13)10-17(3,4)19-15/h6-9,11,14H,5,10H2,1-4H3,(H,18,19)(H,20,21)/t11-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.391 g/mol  logS: -3.70588  SlogP: 2.85677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112109  Sterimol/B1: 2.51917  Sterimol/B2: 5.21251  Sterimol/B3: 5.25956
  Sterimol/B4: 5.70819  Sterimol/L: 14.2924 
 
 Surface and Volume Properties
  Accessible surface: 535.655  Positive charged surface: 356.291  Negative charged surface: 179.364  Volume: 297.875
  Hydrophobic surface: 388.886  Hydrophilic surface: 146.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00461160
AURORAFEINCHEMIE-ZINC04024815