MMsINC Database Search


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MMsINC code: MMs00406714

Type: Neutral
Formula: C₂₂H₁₇N₃O₃

SMILES:

o1c2c(cc1C(=O)Nc1ccccc1C(=O)NCc1cccnc1)cccc2

InChI:

InChI=1/C22H17N3O3/c26-21(24-14-15-6-5-11-23-13-15)17-8-2-3-9-18(17)25-22(27)20-12-16-7-1-4-10-19(16)28-20/h1-13H,14H2,(H,24,26)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.861 kcal/mol

Physical Properties
Molecular Weight: 371.396 g/mol	logS: -5.60901	SlogP: 4.2765	Reactive groups: 0

Topological Properties
Globularity: 0.0299216	Sterimol/B1: 3.33962	Sterimol/B2: 3.58371	Sterimol/B3: 3.6434
Sterimol/B4: 9.21409	Sterimol/L: 19.3389

Surface and Volume Properties
Accessible surface: 648.928	Positive charged surface: 395.976	Negative charged surface: 247.55	Volume: 349.75
Hydrophobic surface: 554.457	Hydrophilic surface: 94.471

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.