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FDA-ZINC00968337

 MMsINC code: MMs01725412
Type: Tautomer
Formula: C20H22N2
SMILES:   n1c2c(CCc3c(cccc3)C2=C2CCN(CC2)C)ccc1
InChI:   InChI=1/C20H22N2/c1-22-13-10-16(11-14-22)19-18-7-3-2-5-15(18)8-9-17-6-4-12-21-20(17)19/h2-7,12H,8-11,13-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.41 g/mol  logS: -2.88904  SlogP: 3.52493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221353  Sterimol/B1: 3.25399  Sterimol/B2: 4.79108  Sterimol/B3: 6.03415
  Sterimol/B4: 6.23305  Sterimol/L: 12.2477 
 
 Surface and Volume Properties
  Accessible surface: 528.323  Positive charged surface: 395.85  Negative charged surface: 132.473  Volume: 302.625
  Hydrophobic surface: 516.539  Hydrophilic surface: 11.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs01725411
FDA-ZINC00968337