MMsINC Database Search


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MMsINC code: MMs00995042

Type: Neutral
Formula: C₂₃H₂₀N₂O₃

SMILES:

o1c2c(nc1-c1ccccc1)cc(NC(=O)c1cc(OC(C)C)ccc1)cc2

InChI:

InChI=1/C23H20N2O3/c1-15(2)27-19-10-6-9-17(13-19)22(26)24-18-11-12-21-20(14-18)25-23(28-21)16-7-4-3-5-8-16/h3-15H,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.987 kcal/mol

Physical Properties
Molecular Weight: 372.424 g/mol	logS: -7.37534	SlogP: 5.5343	Reactive groups: 0

Topological Properties
Globularity: 0.0144204	Sterimol/B1: 2.28763	Sterimol/B2: 4.28314	Sterimol/B3: 4.51601
Sterimol/B4: 5.95575	Sterimol/L: 21.4541

Surface and Volume Properties
Accessible surface: 675.425	Positive charged surface: 396.584	Negative charged surface: 278.841	Volume: 360.625
Hydrophobic surface: 550.903	Hydrophilic surface: 124.522

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.