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CHEMDIV-ZINC02926157

 MMsINC code: MMs00892436
Type: Neutral
Formula: C19H21N3O4
SMILES:   O(C)c1ccc(OC)cc1-n1c2c(nc1)cc(cc2)C(=O)NCCOC
InChI:   InChI=1/C19H21N3O4/c1-24-9-8-20-19(23)13-4-6-16-15(10-13)21-12-22(16)17-11-14(25-2)5-7-18(17)26-3/h4-7,10-12H,8-9H2,1-3H3,(H,20,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.6 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.394 g/mol  logS: -3.91198  SlogP: 2.4189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101407  Sterimol/B1: 2.05834  Sterimol/B2: 3.46275  Sterimol/B3: 6.37901
  Sterimol/B4: 8.32423  Sterimol/L: 17.9624 
 
 Surface and Volume Properties
  Accessible surface: 640.18  Positive charged surface: 493.057  Negative charged surface: 147.123  Volume: 340.625
  Hydrophobic surface: 549.523  Hydrophilic surface: 90.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.