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CHEMDIV-ZINC00188171

MMsINC code: MMs00836984

Type: Tautomer
Formula: C18H20N2
SMILES:   n1(c2c(cccc2)c(CCN)c1C)Cc1ccccc1
InChI:   InChI=1/C18H20N2/c1-14-16(11-12-19)17-9-5-6-10-18(17)20(14)13-15-7-3-2-4-8-15/h2-10H,11-13,19H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=56.1296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.372 g/mol  logS: -3.37647  SlogP: 3.76559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105401  Sterimol/B1: 2.03877  Sterimol/B2: 3.12246  Sterimol/B3: 4.01763
  Sterimol/B4: 8.524  Sterimol/L: 14.1722 
 
 Surface and Volume Properties
  Accessible surface: 514.422  Positive charged surface: 322.151  Negative charged surface: 187.276  Volume: 285.75
  Hydrophobic surface: 433.636  Hydrophilic surface: 80.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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MMs00836983
CHEMDIV-ZINC00188171