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FDA-ZINC01481983

 MMsINC code: MMs01725435
Type: Tautomer
Formula: C18H19N
SMILES:   N(CC12CCC(c3c1cccc3)c1c2cccc1)C
InChI:   InChI=1/C18H19N/c1-19-12-18-11-10-13(14-6-2-4-8-16(14)18)15-7-3-5-9-17(15)18/h2-9,13,19H,10-12H2,1H3/t13-,18-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.357 g/mol  logS: -3.91514  SlogP: 3.4312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.353986  Sterimol/B1: 3.12332  Sterimol/B2: 4.48463  Sterimol/B3: 5.32794
  Sterimol/B4: 6.03195  Sterimol/L: 10.8312 
 
 Surface and Volume Properties
  Accessible surface: 469.669  Positive charged surface: 321.275  Negative charged surface: 148.394  Volume: 261.5
  Hydrophobic surface: 462.167  Hydrophilic surface: 7.502
 
 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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Parent related molecule:


MMs01725434
FDA-ZINC01481983