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PUBCHEM-ZINC03870743

 MMsINC code: MMs03079845
Type: Neutral
Formula: C23H28N4O
SMILES:   O=C1C(CCCCC1Cc1ccc(cc1)C(N)=N)Cc1ccc(cc1)C(N)=N
InChI:   InChI=1/C23H28N4O/c24-22(25)17-9-5-15(6-10-17)13-19-3-1-2-4-20(21(19)28)14-16-7-11-18(12-8-16)23(26)27/h5-12,19-20H,1-4,13-14H2,(H3,24,25)(H3,26,27)/t19-,20+

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Potential Energy
Epot(MMFF94)=94.5494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.504 g/mol  logS: -5.58217  SlogP: 3.41538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107303  Sterimol/B1: 2.36041  Sterimol/B2: 5.04511  Sterimol/B3: 5.81381
  Sterimol/B4: 5.9829  Sterimol/L: 16.7384 
 
 Surface and Volume Properties
  Accessible surface: 653.836  Positive charged surface: 416.151  Negative charged surface: 237.685  Volume: 382
  Hydrophobic surface: 410.336  Hydrophilic surface: 243.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03079846
PUBCHEM-ZINC03870743