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ENAMINE-ZINC03219853

 MMsINC code: MMs01312699
Type: Neutral
Formula: C17H18N2O
SMILES:   O=C(\N=C/1\NCCCCC\1)c1c2c(ccc1)cccc2
InChI:   InChI=1/C17H18N2O/c20-17(19-16-11-2-1-5-12-18-16)15-10-6-8-13-7-3-4-9-14(13)15/h3-4,6-10H,1-2,5,11-12H2,(H,18,19,20)

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Potential Energy
Epot(MMFF94)=68.8657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.344 g/mol  logS: -4.52704  SlogP: 3.5421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393478  Sterimol/B1: 2.95591  Sterimol/B2: 3.08045  Sterimol/B3: 3.10744
  Sterimol/B4: 6.9474  Sterimol/L: 14.8214 
 
 Surface and Volume Properties
  Accessible surface: 491.878  Positive charged surface: 318.733  Negative charged surface: 162.374  Volume: 268.875
  Hydrophobic surface: 427.217  Hydrophilic surface: 64.661
 
 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.