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NCID-ZINC01602816

 MMsINC code: MMs02255594
Type: Neutral
Formula: C17H23NO
SMILES:   OC(C(N(CC)CC)C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C17H23NO/c1-4-18(5-2)13(3)17(19)16-12-8-10-14-9-6-7-11-15(14)16/h6-13,17,19H,4-5H2,1-3H3/t13-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.377 g/mol  logS: -3.9133  SlogP: 3.699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110259  Sterimol/B1: 2.40104  Sterimol/B2: 4.64879  Sterimol/B3: 4.81362
  Sterimol/B4: 5.21155  Sterimol/L: 13.537 
 
 Surface and Volume Properties
  Accessible surface: 487.433  Positive charged surface: 301.005  Negative charged surface: 177.046  Volume: 278.875
  Hydrophobic surface: 404.73  Hydrophilic surface: 82.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02255595
NCID-ZINC01602816