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CHEMSTAR-ZINC03905756

 MMsINC code: MMs01085948
Type: Neutral
Formula: C21H22N2O3
SMILES:   O(c1ccc(OC)cc1)c1cc2c3c([nH]c2cc1)/C(=N\CCO)/CCC3
InChI:   InChI=1/C21H22N2O3/c1-25-14-5-7-15(8-6-14)26-16-9-10-19-18(13-16)17-3-2-4-20(21(17)23-19)22-11-12-24/h5-10,13,23-24H,2-4,11-12H2,1H3/b22-20+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.3557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.418 g/mol  logS: -4.12549  SlogP: 4.08647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472551  Sterimol/B1: 2.86776  Sterimol/B2: 3.22765  Sterimol/B3: 4.64937
  Sterimol/B4: 6.65396  Sterimol/L: 19.7782 
 
 Surface and Volume Properties
  Accessible surface: 634.706  Positive charged surface: 457.442  Negative charged surface: 173.092  Volume: 339.625
  Hydrophobic surface: 532.414  Hydrophilic surface: 102.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01085949
CHEMSTAR-ZINC03905756