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CHEMBRIDGE-ZINC03877165

 MMsINC code: MMs00755471
Type: Neutral
Formula: C16H20N2O
SMILES:   O=C/1Nc2c(cccc2)\C\1=C\NC1CCCCC1C
InChI:   InChI=1/C16H20N2O/c1-11-6-2-4-8-14(11)17-10-13-12-7-3-5-9-15(12)18-16(13)19/h3,5,7,9-11,14,17H,2,4,6,8H2,1H3,(H,18,19)/b13-10-/t11-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.349 g/mol  logS: -3.43138  SlogP: 3.1479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127343  Sterimol/B1: 2.30419  Sterimol/B2: 3.33612  Sterimol/B3: 4.66491
  Sterimol/B4: 6.37842  Sterimol/L: 14.5291 
 
 Surface and Volume Properties
  Accessible surface: 496.329  Positive charged surface: 332.098  Negative charged surface: 164.231  Volume: 265.25
  Hydrophobic surface: 411.551  Hydrophilic surface: 84.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00755472
CHEMBRIDGE-ZINC03877165