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IBS-ZINC00494319

 MMsINC code: MMs01739193
Type: Neutral
Formula: C19H23NO
SMILES:   O1C23N(C4=C(CC2CCCC3)CCCC4)c2c1cccc2
InChI:   InChI=1/C19H23NO/c1-2-9-16-14(7-1)13-15-8-5-6-12-19(15)20(16)17-10-3-4-11-18(17)21-19/h3-4,10-11,15H,1-2,5-9,12-13H2/t15-,19-/m0/s1

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Potential Energy
Epot(MMFF94)=77.2652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.399 g/mol  logS: -4.15456  SlogP: 5.0037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185257  Sterimol/B1: 2.51764  Sterimol/B2: 3.62595  Sterimol/B3: 3.67623
  Sterimol/B4: 9.23064  Sterimol/L: 11.9005 
 
 Surface and Volume Properties
  Accessible surface: 498.595  Positive charged surface: 362.345  Negative charged surface: 136.25  Volume: 287.875
  Hydrophobic surface: 493.555  Hydrophilic surface: 5.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.