MMsINC Database Search


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MMsINC code: MMs00631182

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

o1c2c(nc1-c1cc(NC(=O)CC)c(OC)cc1)cc(cc2)C(C)C

InChI:

InChI=1/C20H22N2O3/c1-5-19(23)21-15-11-14(7-8-17(15)24-4)20-22-16-10-13(12(2)3)6-9-18(16)25-20/h6-12H,5H2,1-4H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1416 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -6.66651	SlogP: 4.9753	Reactive groups: 0

Topological Properties
Globularity: 0.0249108	Sterimol/B1: 2.19768	Sterimol/B2: 3.25874	Sterimol/B3: 3.92697
Sterimol/B4: 9.71465	Sterimol/L: 17.3915

Surface and Volume Properties
Accessible surface: 632.622	Positive charged surface: 444.786	Negative charged surface: 187.836	Volume: 335
Hydrophobic surface: 487.12	Hydrophilic surface: 145.502

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.