MMsINC Database Search


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MMsINC code: MMs00748800

Type: Neutral
Formula: C₂₄H₂₂N₂O₃

SMILES:

o1c2c(nc1-c1ccc(cc1)C)cc(NC(=O)COc1cc(C)c(cc1)C)cc2

InChI:

InChI=1/C24H22N2O3/c1-15-4-7-18(8-5-15)24-26-21-13-19(9-11-22(21)29-24)25-23(27)14-28-20-10-6-16(2)17(3)12-20/h4-13H,14H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.115 kcal/mol

Physical Properties
Molecular Weight: 386.451 g/mol	logS: -8.16912	SlogP: 5.43756	Reactive groups: 0

Topological Properties
Globularity: 0.00871108	Sterimol/B1: 2.66172	Sterimol/B2: 2.72508	Sterimol/B3: 3.22313
Sterimol/B4: 8.17535	Sterimol/L: 23.1318

Surface and Volume Properties
Accessible surface: 710.891	Positive charged surface: 424.713	Negative charged surface: 286.177	Volume: 378.625
Hydrophobic surface: 618.613	Hydrophilic surface: 92.278

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.