MMsINC Database Search


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MMsINC code: MMs01982026

Type: Neutral
Formula: C₂₂H₁₈N₂O₃

SMILES:

Oc1cc(Nc2c3c(ncc2C(OCC)=O)c2c(cc3)cccc2)ccc1

InChI:

InChI=1/C22H18N2O3/c1-2-27-22(26)19-13-23-20-17-9-4-3-6-14(17)10-11-18(20)21(19)24-15-7-5-8-16(25)12-15/h3-13,25H,2H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.149 kcal/mol

Physical Properties
Molecular Weight: 358.397 g/mol	logS: -5.81861	SlogP: 5.0139	Reactive groups: 0

Topological Properties
Globularity: 0.0825877	Sterimol/B1: 2.21782	Sterimol/B2: 3.60931	Sterimol/B3: 4.32803
Sterimol/B4: 11.0587	Sterimol/L: 15.9473

Surface and Volume Properties
Accessible surface: 619.178	Positive charged surface: 391.883	Negative charged surface: 213.404	Volume: 345
Hydrophobic surface: 494.379	Hydrophilic surface: 124.799

Pharmacophoric Properties
Hydrogen bond donors: 2	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.