MMsINC Database Search


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MMsINC code: MMs00576231

Type: Neutral
Formula: C₁₈H₁₉N₃O₃

SMILES:

o1cccc1CNC(=O)C(NC(=O)C)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H19N3O3/c1-12(22)21-17(18(23)20-11-14-5-4-8-24-14)9-13-10-19-16-7-3-2-6-15(13)16/h2-8,10,17,19H,9,11H2,1H3,(H,20,23)(H,21,22)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0941 kcal/mol

Physical Properties
Molecular Weight: 325.368 g/mol	logS: -3.58178	SlogP: 2.39087	Reactive groups: 0

Topological Properties
Globularity: 0.0632302	Sterimol/B1: 2.18367	Sterimol/B2: 2.83825	Sterimol/B3: 3.74358
Sterimol/B4: 10.6414	Sterimol/L: 15.01

Surface and Volume Properties
Accessible surface: 590.387	Positive charged surface: 341.188	Negative charged surface: 244.579	Volume: 311.75
Hydrophobic surface: 462.892	Hydrophilic surface: 127.495

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.