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NCID-ZINC01616861

 MMsINC code: MMs02266215
Type: Neutral
Formula: C18H18N2O2
SMILES:   O(C)c1c2cc(OC)ccc2c2CCCc3c(n[nH]c3)-c2c1
InChI:   InChI=1/C18H18N2O2/c1-21-12-6-7-14-13-5-3-4-11-10-19-20-18(11)16(13)9-17(22-2)15(14)8-12/h6-10H,3-5H2,1-2H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=101.55 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.354 g/mol  logS: -5.24231  SlogP: 3.73574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524908  Sterimol/B1: 3.17685  Sterimol/B2: 3.23999  Sterimol/B3: 3.79051
  Sterimol/B4: 7.87331  Sterimol/L: 15.4368 
 
 Surface and Volume Properties
  Accessible surface: 520.226  Positive charged surface: 377.973  Negative charged surface: 131.72  Volume: 282.5
  Hydrophobic surface: 421.731  Hydrophilic surface: 98.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.