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PUBCHEM-ZINC05421834

 MMsINC code: MMs03264494
Type: Neutral
Formula: C25H33N3O
SMILES:   OC(CN(CCCC)CCCC)c1cc(nc2c1cccc2N)-c1ccccc1
InChI:   InChI=1/C25H33N3O/c1-3-5-15-28(16-6-4-2)18-24(29)21-17-23(19-11-8-7-9-12-19)27-25-20(21)13-10-14-22(25)26/h7-14,17,24,29H,3-6,15-16,18,26H2,1-2H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.559 g/mol  logS: -5.84679  SlogP: 5.5151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842703  Sterimol/B1: 2.47591  Sterimol/B2: 5.02257  Sterimol/B3: 5.64363
  Sterimol/B4: 8.93075  Sterimol/L: 18.0218 
 
 Surface and Volume Properties
  Accessible surface: 728.439  Positive charged surface: 483.206  Negative charged surface: 235.841  Volume: 419.5
  Hydrophobic surface: 583.591  Hydrophilic surface: 144.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03264495
PUBCHEM-ZINC05421834