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ENAMINE-ZINC06650235

 MMsINC code: MMs01691203
Type: Neutral
Formula: C22H23N3O4
SMILES:   O(CC=C)c1ccc(cc1)CN(CC=1NC(=O)c2c(N=1)cc(cc2)C(OC)=O)C
InChI:   InChI=1/C22H23N3O4/c1-4-11-29-17-8-5-15(6-9-17)13-25(2)14-20-23-19-12-16(22(27)28-3)7-10-18(19)21(26)24-20/h4-10,12H,1,11,13-14H2,2-3H3,(H,23,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.443 g/mol  logS: -4.78558  SlogP: 3.2098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409985  Sterimol/B1: 2.31277  Sterimol/B2: 4.10385  Sterimol/B3: 5.61299
  Sterimol/B4: 8.53019  Sterimol/L: 18.7645 
 
 Surface and Volume Properties
  Accessible surface: 697.75  Positive charged surface: 467.871  Negative charged surface: 229.879  Volume: 378.375
  Hydrophobic surface: 500.459  Hydrophilic surface: 197.291
 
 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


MMs01691204
ENAMINE-ZINC06650235