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PUBCHEM-ZINC05115424

 MMsINC code: MMs03203409
Type: Neutral
Formula: C26H27N3O2
SMILES:   Oc1c2c(ncc1Cc1cc(CN3CCN(CC3)C)c(O)cc1)cc1c(c2)cccc1
InChI:   InChI=1/C26H27N3O2/c1-28-8-10-29(11-9-28)17-22-13-18(6-7-25(22)30)12-21-16-27-24-15-20-5-3-2-4-19(20)14-23(24)26(21)31/h2-7,13-16,30H,8-12,17H2,1H3,(H,27,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.521 g/mol  logS: -4.84851  SlogP: 4.40377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586002  Sterimol/B1: 3.33878  Sterimol/B2: 4.18108  Sterimol/B3: 5.063
  Sterimol/B4: 5.1727  Sterimol/L: 21.4916 
 
 Surface and Volume Properties
  Accessible surface: 697.349  Positive charged surface: 509.071  Negative charged surface: 174.237  Volume: 410.125
  Hydrophobic surface: 600.768  Hydrophilic surface: 96.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03203410
PUBCHEM-ZINC05115424