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AURORAFEINCHEMIE-ZINC04812156

 MMsINC code: MMs00471189
Type: Neutral
Formula: C17H24N2O
SMILES:   OC(CN1CC(CCC1)(C)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C17H24N2O/c1-17(2)8-5-9-19(12-17)11-16(20)14-10-18-15-7-4-3-6-13(14)15/h3-4,6-7,10,16,18,20H,5,8-9,11-12H2,1-2H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.392 g/mol  logS: -2.50138  SlogP: 3.4188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0869499  Sterimol/B1: 3.07882  Sterimol/B2: 3.4513  Sterimol/B3: 4.34242
  Sterimol/B4: 5.8714  Sterimol/L: 15.2053 
 
 Surface and Volume Properties
  Accessible surface: 522.727  Positive charged surface: 348.797  Negative charged surface: 169.066  Volume: 288.875
  Hydrophobic surface: 405.01  Hydrophilic surface: 117.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00471190
AURORAFEINCHEMIE-ZINC04812156