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ENAMINE-ZINC03188907

 MMsINC code: MMs01300439
Type: Neutral
Formula: C22H20N2O3
SMILES:   O1c2c(ccc(O)c2CN(C)C)C(=O)C(c2nc3c(cc2)cccc3)=C1C
InChI:   InChI=1/C22H20N2O3/c1-13-20(18-10-8-14-6-4-5-7-17(14)23-18)21(26)15-9-11-19(25)16(12-24(2)3)22(15)27-13/h4-11,25H,12H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.413 g/mol  logS: -4.8164  SlogP: 4.2747  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.041272  Sterimol/B1: 2.1795  Sterimol/B2: 3.0423  Sterimol/B3: 4.31241
  Sterimol/B4: 6.96721  Sterimol/L: 17.2317 
 
 Surface and Volume Properties
  Accessible surface: 597.189  Positive charged surface: 384.331  Negative charged surface: 207.45  Volume: 347.75
  Hydrophobic surface: 507.824  Hydrophilic surface: 89.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01300440
ENAMINE-ZINC03188907