MMsINC Database Search


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MMsINC code: MMs00700854

Type: Neutral
Formula: C₂₃H₂₀N₂O₃

SMILES:

o1c2c(nc1-c1ccc(NC(=O)c3ccc(OCCC)cc3)cc1)cccc2

InChI:

InChI=1/C23H20N2O3/c1-2-15-27-19-13-9-16(10-14-19)22(26)24-18-11-7-17(8-12-18)23-25-20-5-3-4-6-21(20)28-23/h3-14H,2,15H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1376 kcal/mol

Physical Properties
Molecular Weight: 372.424 g/mol	logS: -7.2499	SlogP: 5.5359	Reactive groups: 0

Topological Properties
Globularity: 0.00823081	Sterimol/B1: 2.48227	Sterimol/B2: 2.60428	Sterimol/B3: 3.37346
Sterimol/B4: 5.82989	Sterimol/L: 24.2389

Surface and Volume Properties
Accessible surface: 683.22	Positive charged surface: 411.124	Negative charged surface: 272.097	Volume: 360.5
Hydrophobic surface: 577.975	Hydrophilic surface: 105.245

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.