MMsINC Database Search


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MMsINC code: MMs00513700

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

O(c1nc(cc(C)c1C#N)C)c1cc(NC(=O)c2cc(ccc2)C)ccc1

InChI:

InChI=1/C22H19N3O2/c1-14-6-4-7-17(10-14)21(26)25-18-8-5-9-19(12-18)27-22-20(13-23)15(2)11-16(3)24-22/h4-12H,1-3H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.762 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -5.80286	SlogP: 4.92314	Reactive groups: 0

Topological Properties
Globularity: 0.0876733	Sterimol/B1: 2.43014	Sterimol/B2: 4.59484	Sterimol/B3: 4.64111
Sterimol/B4: 8.46416	Sterimol/L: 17.2857

Surface and Volume Properties
Accessible surface: 656.478	Positive charged surface: 379.075	Negative charged surface: 277.403	Volume: 353.375
Hydrophobic surface: 547.838	Hydrophilic surface: 108.64

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.