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PUBCHEM-ZINC03688733

 MMsINC code: MMs03042720
Type: Neutral
Formula: C23H30N2
SMILES:   [nH]1c2c(cc(cc2)C(C)(C)C)c(CCCCN)c1-c1ccc(cc1)C
InChI:   InChI=1/C23H30N2/c1-16-8-10-17(11-9-16)22-19(7-5-6-14-24)20-15-18(23(2,3)4)12-13-21(20)25-22/h8-13,15,25H,5-7,14,24H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.507 g/mol  logS: -6.69339  SlogP: 5.72219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073733  Sterimol/B1: 3.45126  Sterimol/B2: 3.47933  Sterimol/B3: 3.689
  Sterimol/B4: 9.1415  Sterimol/L: 17.1413 
 
 Surface and Volume Properties
  Accessible surface: 654.943  Positive charged surface: 451.576  Negative charged surface: 198.622  Volume: 368.25
  Hydrophobic surface: 514.944  Hydrophilic surface: 139.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03042721
PUBCHEM-ZINC03688733