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IBS-ZINC04677983

 MMsINC code: MMs01888540
Type: Neutral
Formula: C24H25N5O2
SMILES:   O(CCCCC)c1ccc(cc1)-c1n[nH]c(c1)C(=O)N\N=C\c1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H25N5O2/c1-2-3-6-13-31-19-11-9-17(10-12-19)22-14-23(28-27-22)24(30)29-26-16-18-15-25-21-8-5-4-7-20(18)21/h4-5,7-12,14-16,25H,2-3,6,13H2,1H3,(H,27,28)(H,29,30)/b26-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.497 g/mol  logS: -6.42199  SlogP: 4.8909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00275239  Sterimol/B1: 2.37583  Sterimol/B2: 2.38142  Sterimol/B3: 3.32669
  Sterimol/B4: 7.84324  Sterimol/L: 25.8982 
 
 Surface and Volume Properties
  Accessible surface: 775.082  Positive charged surface: 479.553  Negative charged surface: 289.566  Volume: 410.625
  Hydrophobic surface: 555.322  Hydrophilic surface: 219.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.