MMsINC Database Search


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MMsINC code: MMs01936756

Type: Neutral
Formula: C₂₄H₁₇N₃O₃

SMILES:

O1c2cc(ccc2OC1)CNc1nc(nc2c1oc1c2cccc1)-c1ccccc1

InChI:

InChI=1/C24H17N3O3/c1-2-6-16(7-3-1)23-26-21-17-8-4-5-9-18(17)30-22(21)24(27-23)25-13-15-10-11-19-20(12-15)29-14-28-19/h1-12H,13-14H2,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.272 kcal/mol

Physical Properties
Molecular Weight: 395.418 g/mol	logS: -8.06493	SlogP: 5.6502	Reactive groups: 0

Topological Properties
Globularity: 0.0400517	Sterimol/B1: 2.47504	Sterimol/B2: 3.37742	Sterimol/B3: 4.22219
Sterimol/B4: 12.8194	Sterimol/L: 17.0824

Surface and Volume Properties
Accessible surface: 671.122	Positive charged surface: 398.111	Negative charged surface: 262.463	Volume: 367.125
Hydrophobic surface: 556.946	Hydrophilic surface: 114.176

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0

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Ions/Tautomers related molecules: no related molecules available.