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PUBCHEM-ZINC05422244

 MMsINC code: MMs03264685
Type: Neutral
Formula: C28H31N3O
SMILES:   O=C(N)CCCCCCCCc1ccc(Nc2c3c(nc4c2cccc4)cccc3)cc1
InChI:   InChI=1/C28H31N3O/c29-27(32)16-6-4-2-1-3-5-11-21-17-19-22(20-18-21)30-28-23-12-7-9-14-25(23)31-26-15-10-8-13-24(26)28/h7-10,12-15,17-20H,1-6,11,16H2,(H2,29,32)(H,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.576 g/mol  logS: -8.72725  SlogP: 6.89007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360199  Sterimol/B1: 3.07223  Sterimol/B2: 3.70555  Sterimol/B3: 4.88504
  Sterimol/B4: 9.11241  Sterimol/L: 23.6659 
 
 Surface and Volume Properties
  Accessible surface: 790.427  Positive charged surface: 525.043  Negative charged surface: 259.659  Volume: 442.125
  Hydrophobic surface: 641.099  Hydrophilic surface: 149.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.