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ASINEX-ZINC04189293

 MMsINC code: MMs00316536
Type: Neutral
Formula: C18H26N2O
SMILES:   OC(CNC1CCCC1)Cn1c2c(cccc2)c(C)c1C
InChI:   InChI=1/C18H26N2O/c1-13-14(2)20(18-10-6-5-9-17(13)18)12-16(21)11-19-15-7-3-4-8-15/h5-6,9-10,15-16,19,21H,3-4,7-8,11-12H2,1-2H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.419 g/mol  logS: -2.56297  SlogP: 3.41764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473513  Sterimol/B1: 2.53226  Sterimol/B2: 2.76539  Sterimol/B3: 4.11745
  Sterimol/B4: 7.77958  Sterimol/L: 16.1494 
 
 Surface and Volume Properties
  Accessible surface: 569.898  Positive charged surface: 390.699  Negative charged surface: 173.394  Volume: 309.625
  Hydrophobic surface: 523.03  Hydrophilic surface: 46.868
 
 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


MMs00316537
ASINEX-ZINC04189293