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PUBCHEM-ZINC00387845

 MMsINC code: MMs02670978
Type: Neutral
Formula: C18H24N2O
SMILES:   O(C)c1ccc(cc1)-c1n[nH]c2c1C(CCC2C(C)C)C
InChI:   InChI=1/C18H24N2O/c1-11(2)15-10-5-12(3)16-17(19-20-18(15)16)13-6-8-14(21-4)9-7-13/h6-9,11-12,15H,5,10H2,1-4H3,(H,19,20)/t12-,15-/m0/s1

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Potential Energy
Epot(MMFF94)=81.3679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.403 g/mol  logS: -5.10272  SlogP: 4.7222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755091  Sterimol/B1: 1.97836  Sterimol/B2: 3.09149  Sterimol/B3: 4.75839
  Sterimol/B4: 5.34351  Sterimol/L: 16.8182 
 
 Surface and Volume Properties
  Accessible surface: 523.186  Positive charged surface: 370.773  Negative charged surface: 152.413  Volume: 299.625
  Hydrophobic surface: 407.978  Hydrophilic surface: 115.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.