MMsINC Database Search


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MMsINC code: MMs00442465

Type: Neutral
Formula: C₂₄H₁₇N₃O₃

SMILES:

o1cc(cc1)-c1nc2cc(ccc2nc1-c1ccoc1)C(=O)NCc1ccccc1

InChI:

InChI=1/C24H17N3O3/c28-24(25-13-16-4-2-1-3-5-16)17-6-7-20-21(12-17)27-23(19-9-11-30-15-19)22(26-20)18-8-10-29-14-18/h1-12,14-15H,13H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.286 kcal/mol

Physical Properties
Molecular Weight: 395.418 g/mol	logS: -6.58577	SlogP: 5.3462	Reactive groups: 0

Topological Properties
Globularity: 0.0252215	Sterimol/B1: 3.58523	Sterimol/B2: 3.82252	Sterimol/B3: 4.36944
Sterimol/B4: 6.54593	Sterimol/L: 19.1235

Surface and Volume Properties
Accessible surface: 669.426	Positive charged surface: 330.125	Negative charged surface: 339.301	Volume: 371.5
Hydrophobic surface: 554.108	Hydrophilic surface: 115.318

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: 0

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Ions/Tautomers related molecules: no related molecules available.