MMsINC Database Search


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MMsINC code: MMs00688504

Type: Neutral
Formula: C₂₂H₁₇N₃O₃

SMILES:

o1c2c(nc1-c1ccc(NC(=O)c3ccc(NC(=O)C)cc3)cc1)cccc2

InChI:

InChI=1/C22H17N3O3/c1-14(26)23-17-10-6-15(7-11-17)21(27)24-18-12-8-16(9-13-18)22-25-19-4-2-3-5-20(19)28-22/h2-13H,1H3,(H,23,26)(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.351 kcal/mol

Physical Properties
Molecular Weight: 371.396 g/mol	logS: -6.87999	SlogP: 4.7055	Reactive groups: 0

Topological Properties
Globularity: 0.00765802	Sterimol/B1: 2.77008	Sterimol/B2: 3.07627	Sterimol/B3: 3.1882
Sterimol/B4: 4.78163	Sterimol/L: 23.0449

Surface and Volume Properties
Accessible surface: 649.43	Positive charged surface: 370.38	Negative charged surface: 279.05	Volume: 349.5
Hydrophobic surface: 520.978	Hydrophilic surface: 128.452

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.