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PUBCHEM-ZINC05929429

 MMsINC code: MMs03448410
Type: Neutral
Formula: C21H28N2
SMILES:   N(CC(CN1c2c(cccc2)C(c2c1cccc2)(C)C)C)(C)C
InChI:   InChI=1/C21H28N2/c1-16(14-22(4)5)15-23-19-12-8-6-10-17(19)21(2,3)18-11-7-9-13-20(18)23/h6-13,16H,14-15H2,1-5H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.469 g/mol  logS: -4.62545  SlogP: 4.6617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151431  Sterimol/B1: 3.29125  Sterimol/B2: 4.24509  Sterimol/B3: 4.5342
  Sterimol/B4: 7.65886  Sterimol/L: 14.0308 
 
 Surface and Volume Properties
  Accessible surface: 557.126  Positive charged surface: 399.952  Negative charged surface: 157.173  Volume: 339.5
  Hydrophobic surface: 504.671  Hydrophilic surface: 52.455
 
 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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Ions/Tautomers related molecules


MMs03448411
PUBCHEM-ZINC05929429