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PUBCHEM-ZINC03687879

 MMsINC code: MMs03042340
Type: Neutral
Formula: C24H32N2
SMILES:   [nH]1c2c(cc(cc2)C(CC)C)c(CCCCN)c1-c1cc(cc(c1)C)C
InChI:   InChI=1/C24H32N2/c1-5-18(4)19-9-10-23-22(15-19)21(8-6-7-11-25)24(26-23)20-13-16(2)12-17(3)14-20/h9-10,12-15,18,26H,5-8,11,25H2,1-4H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.5448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.534 g/mol  logS: -7.16731  SlogP: 6.24661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105107  Sterimol/B1: 3.74092  Sterimol/B2: 5.3443  Sterimol/B3: 5.94167
  Sterimol/B4: 6.91981  Sterimol/L: 16.8703 
 
 Surface and Volume Properties
  Accessible surface: 689.678  Positive charged surface: 482.745  Negative charged surface: 201.923  Volume: 386.5
  Hydrophobic surface: 558.345  Hydrophilic surface: 131.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03042341
PUBCHEM-ZINC03687879