MMsINC Database Search


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MMsINC code: MMs01442978

Type: Neutral
Formula: C₁₉H₁₉N₃O₄

SMILES:

O(C(=O)c1ccc(NC(=O)N)cc1)CC(=O)N1CCc2c(C1)cccc2

InChI:

InChI=1/C19H19N3O4/c20-19(25)21-16-7-5-14(6-8-16)18(24)26-12-17(23)22-10-9-13-3-1-2-4-15(13)11-22/h1-8H,9-12H2,(H3,20,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4255 kcal/mol

Physical Properties
Molecular Weight: 353.378 g/mol	logS: -3.93426	SlogP: 2.18527	Reactive groups: 0

Topological Properties
Globularity: 0.0282136	Sterimol/B1: 2.097	Sterimol/B2: 3.52094	Sterimol/B3: 4.90594
Sterimol/B4: 5.4722	Sterimol/L: 20.5587

Surface and Volume Properties
Accessible surface: 614.196	Positive charged surface: 389.477	Negative charged surface: 224.719	Volume: 328.75
Hydrophobic surface: 413.537	Hydrophilic surface: 200.659

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.