MMsINC Database Search


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MMsINC code: MMs00181879

Type: Neutral
Formula: C₂₃H₁₇N₃O₂

SMILES:

O=C(Nc1c2c(ccc1)cccc2)c1ccccc1NC(=O)c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.297 kcal/mol

Physical Properties
Molecular Weight: 367.408 g/mol	logS: -5.9446	SlogP: 4.7394	Reactive groups: 0

Topological Properties
Globularity: 0.0194903	Sterimol/B1: 2.31558	Sterimol/B2: 3.46114	Sterimol/B3: 5.24252
Sterimol/B4: 7.03597	Sterimol/L: 17.6724

Surface and Volume Properties
Accessible surface: 610.273	Positive charged surface: 356.173	Negative charged surface: 243.743	Volume: 350.875
Hydrophobic surface: 541.51	Hydrophilic surface: 68.763

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

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Ions/Tautomers related molecules: no related molecules available.