MMsINC Database Search


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MMsINC code: MMs02788584

Type: Neutral
Formula: C₂₃H₂₀N₂O₄

SMILES:

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

InChI:

InChI=1/C23H20N2O4/c1-3-28-19-9-4-6-15(12-19)22(26)24-17-10-11-21-20(14-17)25-23(29-21)16-7-5-8-18(13-16)27-2/h4-14H,3H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.441 kcal/mol

Physical Properties
Molecular Weight: 388.423 g/mol	logS: -7.09851	SlogP: 5.1544	Reactive groups: 0

Topological Properties
Globularity: 0.00834522	Sterimol/B1: 2.29158	Sterimol/B2: 2.54785	Sterimol/B3: 3.38671
Sterimol/B4: 8.25899	Sterimol/L: 23.5943

Surface and Volume Properties
Accessible surface: 697.839	Positive charged surface: 443.671	Negative charged surface: 254.168	Volume: 370.125
Hydrophobic surface: 578.891	Hydrophilic surface: 118.948

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.