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PUBCHEM-ZINC01999618

 MMsINC code: MMs02841960
Type: Neutral
Formula: C20H26N2
SMILES:   N1CCc2c(cccc2)C1(CCCN(C)C)c1ccccc1
InChI:   InChI=1/C20H26N2/c1-22(2)16-8-14-20(18-10-4-3-5-11-18)19-12-7-6-9-17(19)13-15-21-20/h3-7,9-12,21H,8,13-16H2,1-2H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.7156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.442 g/mol  logS: -3.37858  SlogP: 3.72917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224735  Sterimol/B1: 3.25644  Sterimol/B2: 4.04825  Sterimol/B3: 5.2079
  Sterimol/B4: 7.71486  Sterimol/L: 14.5428 
 
 Surface and Volume Properties
  Accessible surface: 555.269  Positive charged surface: 412.491  Negative charged surface: 142.778  Volume: 321.25
  Hydrophobic surface: 543.658  Hydrophilic surface: 11.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs02841961
PUBCHEM-ZINC01999618