MMsINC Database Search


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MMsINC code: MMs01329934

Type: Neutral
Formula: C₁₇H₂₂N₄O₄

SMILES:

O=C1N(CC(=O)NC(=O)NCc2ccccc2)C(=O)NC1(CC)CC

InChI:

InChI=1/C17H22N4O4/c1-3-17(4-2)14(23)21(16(25)20-17)11-13(22)19-15(24)18-10-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3,(H,20,25)(H2,18,19,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.2238 kcal/mol

Physical Properties
Molecular Weight: 346.387 g/mol	logS: -3.26145	SlogP: 1.3894	Reactive groups: 0

Topological Properties
Globularity: 0.0476509	Sterimol/B1: 2.0183	Sterimol/B2: 3.51366	Sterimol/B3: 4.52752
Sterimol/B4: 7.01778	Sterimol/L: 18.9156

Surface and Volume Properties
Accessible surface: 605.518	Positive charged surface: 383.482	Negative charged surface: 222.036	Volume: 325.75
Hydrophobic surface: 395.011	Hydrophilic surface: 210.507

Pharmacophoric Properties
Hydrogen bond donors: 3	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.