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PUBCHEM-ZINC01999481

 MMsINC code: MMs02841872
Type: Neutral
Formula: C18H24N2O
SMILES:   O(Cc1ccccc1)C(\C=C\n1ccnc1)CCCCC
InChI:   InChI=1/C18H24N2O/c1-2-3-5-10-18(11-13-20-14-12-19-16-20)21-15-17-8-6-4-7-9-17/h4,6-9,11-14,16,18H,2-3,5,10,15H2,1H3/b13-11+/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=48.0465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.403 g/mol  logS: -4.14086  SlogP: 4.7859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625177  Sterimol/B1: 2.55978  Sterimol/B2: 4.31385  Sterimol/B3: 5.33989
  Sterimol/B4: 8.02611  Sterimol/L: 16.2233 
 
 Surface and Volume Properties
  Accessible surface: 584.299  Positive charged surface: 402.674  Negative charged surface: 181.626  Volume: 312.75
  Hydrophobic surface: 502.979  Hydrophilic surface: 81.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.