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CHEMBRIDGE-ZINC03877174

 MMsINC code: MMs00755482
Type: Tautomer
Formula: C18H18N2O
SMILES:   O=C/1Nc2c(cccc2)\C\1=C/NCC(C)c1ccccc1
InChI:   InChI=1/C18H18N2O/c1-13(14-7-3-2-4-8-14)11-19-12-16-15-9-5-6-10-17(15)20-18(16)21/h2-10,12-13,19H,11H2,1H3,(H,20,21)/b16-12+/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.355 g/mol  logS: -3.78961  SlogP: 3.3729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513815  Sterimol/B1: 2.12208  Sterimol/B2: 3.90881  Sterimol/B3: 5.0872
  Sterimol/B4: 6.19967  Sterimol/L: 16.6313 
 
 Surface and Volume Properties
  Accessible surface: 534.71  Positive charged surface: 307.258  Negative charged surface: 227.452  Volume: 284.125
  Hydrophobic surface: 432.029  Hydrophilic surface: 102.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00755481
CHEMBRIDGE-ZINC03877174