MMsINC Database Search


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MMsINC code: MMs03882085

Type: Neutral
Formula: C₂₃H₁₇N₃O₂

SMILES:

Oc1cc2c(cc1C(=O)N\N=C(/c1ccccc1)\c1ccncc1)cccc2

InChI:

InChI=1/C23H17N3O2/c27-21-15-19-9-5-4-8-18(19)14-20(21)23(28)26-25-22(16-6-2-1-3-7-16)17-10-12-24-13-11-17/h1-15,27H,(H,26,28)/b25-22-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.315 kcal/mol

Physical Properties
Molecular Weight: 367.408 g/mol	logS: -5.86264	SlogP: 4.1228	Reactive groups: 0

Topological Properties
Globularity: 0.018827	Sterimol/B1: 2.69529	Sterimol/B2: 3.3918	Sterimol/B3: 4.28266
Sterimol/B4: 6.965	Sterimol/L: 18.2537

Surface and Volume Properties
Accessible surface: 621.116	Positive charged surface: 355.157	Negative charged surface: 256.105	Volume: 354
Hydrophobic surface: 514.453	Hydrophilic surface: 106.663

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.