MMsINC Database Search


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MMsINC code: MMs01236440

Type: Neutral
Formula: C₂₄H₂₀N₂O₃

SMILES:

o1nc(-c2ccccc2)c(C(=O)Nc2ccc(OCc3ccccc3)cc2)c1C

InChI:

InChI=1/C24H20N2O3/c1-17-22(23(26-29-17)19-10-6-3-7-11-19)24(27)25-20-12-14-21(15-13-20)28-16-18-8-4-2-5-9-18/h2-15H,16H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.191 kcal/mol

Physical Properties
Molecular Weight: 384.435 g/mol	logS: -6.52807	SlogP: 5.74772	Reactive groups: 0

Topological Properties
Globularity: 0.0391541	Sterimol/B1: 2.24689	Sterimol/B2: 2.87908	Sterimol/B3: 4.26987
Sterimol/B4: 10.2327	Sterimol/L: 19.5273

Surface and Volume Properties
Accessible surface: 676.563	Positive charged surface: 351.029	Negative charged surface: 325.534	Volume: 372.25
Hydrophobic surface: 605.704	Hydrophilic surface: 70.859

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.