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PUBCHEM-ZINC05284250

 MMsINC code: MMs03232326
Type: Neutral
Formula: C26H36N4O
SMILES:   Oc1c(cc(cc1C(C)(C)C)\C=N\c1nc2c(n1CCN(C)C)cccc2)C(C)(C)C
InChI:   InChI=1/C26H36N4O/c1-25(2,3)19-15-18(16-20(23(19)31)26(4,5)6)17-27-24-28-21-11-9-10-12-22(21)30(24)14-13-29(7)8/h9-12,15-17,31H,13-14H2,1-8H3/b27-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.601 g/mol  logS: -7.17327  SlogP: 5.9155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607838  Sterimol/B1: 3.03444  Sterimol/B2: 3.4147  Sterimol/B3: 4.60001
  Sterimol/B4: 9.57767  Sterimol/L: 17.4271 
 
 Surface and Volume Properties
  Accessible surface: 730.426  Positive charged surface: 528.041  Negative charged surface: 202.385  Volume: 448.75
  Hydrophobic surface: 577.139  Hydrophilic surface: 153.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03232327
PUBCHEM-ZINC05284250