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PUBCHEM-ZINC06859292

 MMsINC code: MMs03878794
Type: Neutral
Formula: C21H28N2
SMILES:   n1(c2c(cc(cc2)CNCCCCCC)c2c1cccc2)CC
InChI:   InChI=1/C21H28N2/c1-3-5-6-9-14-22-16-17-12-13-21-19(15-17)18-10-7-8-11-20(18)23(21)4-2/h7-8,10-13,15,22H,3-6,9,14,16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.9016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.469 g/mol  logS: -5.55782  SlogP: 6.0171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379053  Sterimol/B1: 2.25836  Sterimol/B2: 4.99679  Sterimol/B3: 5.04849
  Sterimol/B4: 5.46418  Sterimol/L: 19.7504 
 
 Surface and Volume Properties
  Accessible surface: 646.537  Positive charged surface: 449.12  Negative charged surface: 186.974  Volume: 348
  Hydrophobic surface: 578.353  Hydrophilic surface: 68.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03878795
PUBCHEM-ZINC06859292