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MMsINC code: MMs00176957

Type: Tautomer
Formula: C₂₂H₂₀N₂O₃

SMILES:

OC1=C(C(=O)C)C(N(CCc2c3c([nH]c2)cccc3)C1=O)c1ccccc1

InChI:

InChI=1/C22H20N2O3/c1-14(25)19-20(15-7-3-2-4-8-15)24(22(27)21(19)26)12-11-16-13-23-18-10-6-5-9-17(16)18/h2-10,13,20,23,26H,11-12H2,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8615 kcal/mol

Physical Properties
Molecular Weight: 360.413 g/mol	logS: -4.22133	SlogP: 3.79047	Reactive groups: 1

Topological Properties
Globularity: 0.114395	Sterimol/B1: 2.3928	Sterimol/B2: 5.4049	Sterimol/B3: 5.6077
Sterimol/B4: 6.34647	Sterimol/L: 16.3641

Surface and Volume Properties
Accessible surface: 603.34	Positive charged surface: 345.526	Negative charged surface: 253.379	Volume: 347.5
Hydrophobic surface: 446.725	Hydrophilic surface: 156.615

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00176956
ASINEX-ZINC00813559