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ASINEX-ZINC04406355

 MMsINC code: MMs00333195
Type: Neutral
Formula: C20H21N3O5
SMILES:   O(C)c1cc(ccc1OC)CC1(CCc2ccncc2)C(=O)NC(=O)NC1=O
InChI:   InChI=1/C20H21N3O5/c1-27-15-4-3-14(11-16(15)28-2)12-20(8-5-13-6-9-21-10-7-13)17(24)22-19(26)23-18(20)25/h3-4,6-7,9-11H,5,8,12H2,1-2H3,(H2,22,23,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.404 g/mol  logS: -3.17541  SlogP: 1.62644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0871474  Sterimol/B1: 2.77586  Sterimol/B2: 3.66152  Sterimol/B3: 5.22127
  Sterimol/B4: 7.23898  Sterimol/L: 17.7451 
 
 Surface and Volume Properties
  Accessible surface: 605.878  Positive charged surface: 428.256  Negative charged surface: 177.622  Volume: 348.625
  Hydrophobic surface: 444.334  Hydrophilic surface: 161.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.