MMsINC Database Search


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MMsINC code: MMs01436543

Type: Neutral
Formula: C₁₉H₁₇N₃O₄

SMILES:

O(C(=O)c1ccc(NC(=O)CC#N)cc1)CC(=O)NCc1ccccc1

InChI:

InChI=1/C19H17N3O4/c20-11-10-17(23)22-16-8-6-15(7-9-16)19(25)26-13-18(24)21-12-14-4-2-1-3-5-14/h1-9H,10,12-13H2,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5439 kcal/mol

Physical Properties
Molecular Weight: 351.362 g/mol	logS: -4.16846	SlogP: 2.27838	Reactive groups: 0

Topological Properties
Globularity: 0.0220156	Sterimol/B1: 3.49619	Sterimol/B2: 3.5962	Sterimol/B3: 3.64222
Sterimol/B4: 4.30027	Sterimol/L: 23.3132

Surface and Volume Properties
Accessible surface: 658.006	Positive charged surface: 388.612	Negative charged surface: 269.394	Volume: 329.625
Hydrophobic surface: 437.068	Hydrophilic surface: 220.938

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.