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PUBCHEM-ZINC05399556

 MMsINC code: MMs03257876
Type: Neutral
Formula: C19H24N2O3
SMILES:   O(C(=O)Cc1c2c([nH]c1)cccc2)CC(=O)NC1CCCCC1C
InChI:   InChI=1/C19H24N2O3/c1-13-6-2-4-8-16(13)21-18(22)12-24-19(23)10-14-11-20-17-9-5-3-7-15(14)17/h3,5,7,9,11,13,16,20H,2,4,6,8,10,12H2,1H3,(H,21,22)/t13-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.4769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.412 g/mol  logS: -3.96346  SlogP: 2.94847  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0479948  Sterimol/B1: 2.23446  Sterimol/B2: 3.53777  Sterimol/B3: 3.91834
  Sterimol/B4: 7.19103  Sterimol/L: 17.9025 
 
 Surface and Volume Properties
  Accessible surface: 616.887  Positive charged surface: 412.926  Negative charged surface: 200.441  Volume: 326.875
  Hydrophobic surface: 482.648  Hydrophilic surface: 134.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.