MMsINC Database Search


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MMsINC code: MMs01737612

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

O(C(=O)c1ccccc1NC(=O)NCCc1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C19H19N3O3/c1-25-18(23)15-7-3-5-9-17(15)22-19(24)20-11-10-13-12-21-16-8-4-2-6-14(13)16/h2-9,12,21H,10-11H2,1H3,(H2,20,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1765 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -3.92919	SlogP: 3.31867	Reactive groups: 0

Topological Properties
Globularity: 0.0668007	Sterimol/B1: 2.02753	Sterimol/B2: 3.58394	Sterimol/B3: 4.33469
Sterimol/B4: 8.66074	Sterimol/L: 17.4124

Surface and Volume Properties
Accessible surface: 613.22	Positive charged surface: 404.727	Negative charged surface: 205.084	Volume: 325.75
Hydrophobic surface: 481.33	Hydrophilic surface: 131.89

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.