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PUBCHEM-ZINC05139363

 MMsINC code: MMs03211367
Type: Neutral
Formula: C21H28N2
SMILES:   N(C(CN1c2c(CCc3c1cccc3)cccc2)C)(CC)CC
InChI:   InChI=1/C21H28N2/c1-4-22(5-2)17(3)16-23-20-12-8-6-10-18(20)14-15-19-11-7-9-13-21(19)23/h6-13,17H,4-5,14-16H2,1-3H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.469 g/mol  logS: -4.23457  SlogP: 4.65354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212556  Sterimol/B1: 2.46033  Sterimol/B2: 5.01338  Sterimol/B3: 5.69834
  Sterimol/B4: 6.47815  Sterimol/L: 12.9134 
 
 Surface and Volume Properties
  Accessible surface: 542.851  Positive charged surface: 355.508  Negative charged surface: 187.343  Volume: 337.75
  Hydrophobic surface: 479.462  Hydrophilic surface: 63.389
 
 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


MMs03211368
PUBCHEM-ZINC05139363