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NCID-ZINC01701180

 MMsINC code: MMs02330759
Type: Tautomer
Formula: C20H26N2
SMILES:   N(CCCC1(c2c(N(C1)c1ccccc1)cccc2)C)(C)C
InChI:   InChI=1/C20H26N2/c1-20(14-9-15-21(2)3)16-22(17-10-5-4-6-11-17)19-13-8-7-12-18(19)20/h4-8,10-13H,9,14-16H2,1-3H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.3525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.442 g/mol  logS: -3.69778  SlogP: 4.4378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127932  Sterimol/B1: 2.15051  Sterimol/B2: 5.15341  Sterimol/B3: 5.72457
  Sterimol/B4: 6.49165  Sterimol/L: 14.9846 
 
 Surface and Volume Properties
  Accessible surface: 582.515  Positive charged surface: 423.062  Negative charged surface: 159.453  Volume: 325.625
  Hydrophobic surface: 561.09  Hydrophilic surface: 21.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02330758
NCID-ZINC01701180