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IBS-ZINC02360819

 MMsINC code: MMs01843147
Type: Neutral
Formula: C21H20N4O4
SMILES:   O=C1N(N=Nc2c1cccc2)C(Cc1ccccc1)C(=O)N1CCCC1C(O)=O
InChI:   InChI=1/C21H20N4O4/c26-19-15-9-4-5-10-16(15)22-23-25(19)18(13-14-7-2-1-3-8-14)20(27)24-12-6-11-17(24)21(28)29/h1-5,7-10,17-18H,6,11-13H2,(H,28,29)/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.415 g/mol  logS: -4.19889  SlogP: 2.82797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109785  Sterimol/B1: 2.39823  Sterimol/B2: 3.83276  Sterimol/B3: 3.93508
  Sterimol/B4: 9.75768  Sterimol/L: 15.0798 
 
 Surface and Volume Properties
  Accessible surface: 624.302  Positive charged surface: 354.791  Negative charged surface: 269.511  Volume: 361.125
  Hydrophobic surface: 501.514  Hydrophilic surface: 122.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs01843148
IBS-ZINC02360819