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FDA-ZINC00000145

 MMsINC code: MMs01724740
Type: Tautomer
Formula: C18H18N2
SMILES:   N1CCN=C1C1CC1(c1ccccc1)c1ccccc1
InChI:   InChI=1/C18H18N2/c1-3-7-14(8-4-1)18(15-9-5-2-6-10-15)13-16(18)17-19-11-12-20-17/h1-10,16H,11-13H2,(H,19,20)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.356 g/mol  logS: -3.4602  SlogP: 2.9943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179035  Sterimol/B1: 2.40848  Sterimol/B2: 3.18975  Sterimol/B3: 4.92298
  Sterimol/B4: 7.96326  Sterimol/L: 13.1635 
 
 Surface and Volume Properties
  Accessible surface: 497.762  Positive charged surface: 338.094  Negative charged surface: 159.668  Volume: 278.25
  Hydrophobic surface: 437.144  Hydrophilic surface: 60.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01724739
FDA-ZINC00000145