MMsINC Database Search


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MMsINC code: MMs00245182

Type: Neutral
Formula: C₁₉H₁₇N₃O₃

SMILES:

o1cccc1C(=O)Nc1ncc(NC(=O)CCc2ccccc2)cc1

InChI:

InChI=1/C19H17N3O3/c23-18(11-8-14-5-2-1-3-6-14)21-15-9-10-17(20-13-15)22-19(24)16-7-4-12-25-16/h1-7,9-10,12-13H,8,11H2,(H,21,23)(H,20,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9808 kcal/mol

Physical Properties
Molecular Weight: 335.363 g/mol	logS: -4.07294	SlogP: 3.49817	Reactive groups: 0

Topological Properties
Globularity: 0.0209049	Sterimol/B1: 3.16445	Sterimol/B2: 3.22204	Sterimol/B3: 3.22845
Sterimol/B4: 4.32167	Sterimol/L: 22.1647

Surface and Volume Properties
Accessible surface: 623.894	Positive charged surface: 374.223	Negative charged surface: 249.671	Volume: 320
Hydrophobic surface: 508.082	Hydrophilic surface: 115.812

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.