MMsINC Database Search


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MMsINC code: MMs01512702

Type: Neutral
Formula: C₁₉H₁₉N₃O₄

SMILES:

O=C1Nc2c(N1CCCOC(=O)c1cc(NC(=O)C)ccc1)cccc2

InChI:

InChI=1/C19H19N3O4/c1-13(23)20-15-7-4-6-14(12-15)18(24)26-11-5-10-22-17-9-3-2-8-16(17)21-19(22)25/h2-4,6-9,12H,5,10-11H2,1H3,(H,20,23)(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4374 kcal/mol

Physical Properties
Molecular Weight: 353.378 g/mol	logS: -4.08785	SlogP: 3.244	Reactive groups: 0

Topological Properties
Globularity: 0.0503396	Sterimol/B1: 2.87792	Sterimol/B2: 3.79815	Sterimol/B3: 5.03405
Sterimol/B4: 5.99111	Sterimol/L: 20.1699

Surface and Volume Properties
Accessible surface: 635.458	Positive charged surface: 394.158	Negative charged surface: 241.3	Volume: 330.375
Hydrophobic surface: 468.738	Hydrophilic surface: 166.72

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.