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CHEMDIV-ZINC06838091

 MMsINC code: MMs01045251
Type: Neutral
Formula: C18H22N2O2
SMILES:   o1nc(c2cc(ccc12)C)CC(=O)NCCC=1CCCCC=1
InChI:   InChI=1/C18H22N2O2/c1-13-7-8-17-15(11-13)16(20-22-17)12-18(21)19-10-9-14-5-3-2-4-6-14/h5,7-8,11H,2-4,6,9-10,12H2,1H3,(H,19,21)

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Potential Energy
Epot(MMFF94)=44.9456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.386 g/mol  logS: -4.6797  SlogP: 3.68539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054585  Sterimol/B1: 2.20298  Sterimol/B2: 2.88959  Sterimol/B3: 4.28936
  Sterimol/B4: 7.45791  Sterimol/L: 17.1855 
 
 Surface and Volume Properties
  Accessible surface: 587.451  Positive charged surface: 390.601  Negative charged surface: 192.911  Volume: 304.125
  Hydrophobic surface: 506.34  Hydrophilic surface: 81.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.