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AURORAFEINCHEMIE-ZINC04817367

 MMsINC code: MMs00471272
Type: Neutral
Formula: C19H26N2O
SMILES:   O=C(CN1CC(CCC1)(C)C)c1c2c(n(C)c1C)cccc2
InChI:   InChI=1/C19H26N2O/c1-14-18(15-8-5-6-9-16(15)20(14)4)17(22)12-21-11-7-10-19(2,3)13-21/h5-6,8-9H,7,10-13H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.43 g/mol  logS: -3.24267  SlogP: 4.15062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584545  Sterimol/B1: 1.969  Sterimol/B2: 3.61598  Sterimol/B3: 3.86933
  Sterimol/B4: 8.58076  Sterimol/L: 15.352 
 
 Surface and Volume Properties
  Accessible surface: 560.777  Positive charged surface: 390.629  Negative charged surface: 164.612  Volume: 318.125
  Hydrophobic surface: 502.333  Hydrophilic surface: 58.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00471273
AURORAFEINCHEMIE-ZINC04817367