MMsINC Database Search


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MMsINC code: MMs00731898

Type: Neutral
Formula: C₁₉H₂₃N₃O₄

SMILES:

O1CCN(CC1)C(=O)C(=O)c1c2c(n(c1)CC(=O)NC(C)C)cccc2

InChI:

InChI=1/C19H23N3O4/c1-13(2)20-17(23)12-22-11-15(14-5-3-4-6-16(14)22)18(24)19(25)21-7-9-26-10-8-21/h3-6,11,13H,7-10,12H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.49 kcal/mol

Physical Properties
Molecular Weight: 357.41 g/mol	logS: -3.05875	SlogP: 1.4738	Reactive groups: 0

Topological Properties
Globularity: 0.0625453	Sterimol/B1: 2.24903	Sterimol/B2: 3.45498	Sterimol/B3: 3.91404
Sterimol/B4: 9.88207	Sterimol/L: 16.2948

Surface and Volume Properties
Accessible surface: 630.15	Positive charged surface: 440.516	Negative charged surface: 183.601	Volume: 344.125
Hydrophobic surface: 485.888	Hydrophilic surface: 144.262

Pharmacophoric Properties
Hydrogen bond donors: 1	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.