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FDA-ZINC00968257

 MMsINC code: MMs01725391
Type: Tautomer
Formula: C20H23N
SMILES:   N(CCC=C1c2c(CCc3c1cccc3)cccc2)(C)C
InChI:   InChI=1/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.411 g/mol  logS: -4.26736  SlogP: 3.98583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198897  Sterimol/B1: 3.68037  Sterimol/B2: 4.46425  Sterimol/B3: 4.73624
  Sterimol/B4: 6.0054  Sterimol/L: 14.437 
 
 Surface and Volume Properties
  Accessible surface: 531.354  Positive charged surface: 385.651  Negative charged surface: 145.703  Volume: 304.875
  Hydrophobic surface: 522.71  Hydrophilic surface: 8.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01725390
FDA-ZINC00968257