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ASINEX-ZINC01154378

 MMsINC code: MMs00229552
Type: Neutral
Formula: C22H20N4O3
SMILES:   O=C1C(C(=O)c2ccccc2)C(N(CCCn2ccnc2)C1=O)c1ccncc1
InChI:   InChI=1/C22H20N4O3/c27-20(17-5-2-1-3-6-17)18-19(16-7-9-23-10-8-16)26(22(29)21(18)28)13-4-12-25-14-11-24-15-25/h1-3,5-11,14-15,18-19H,4,12-13H2/t18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.8367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.427 g/mol  logS: -2.99714  SlogP: 2.6818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134026  Sterimol/B1: 3.25402  Sterimol/B2: 4.50948  Sterimol/B3: 5.28794
  Sterimol/B4: 8.68715  Sterimol/L: 17.0593 
 
 Surface and Volume Properties
  Accessible surface: 656.657  Positive charged surface: 418.915  Negative charged surface: 237.742  Volume: 367.5
  Hydrophobic surface: 510.017  Hydrophilic surface: 146.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs00229555
ASINEX-ZINC01154378


MMs00229553
ASINEX-ZINC01154378


MMs00229554
ASINEX-ZINC01154378