MMsINC Database Search


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MMsINC code: MMs02619471

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

O(CC)c1cc2C=C(CN(C(=O)c3ccncc3)C)C(=O)Nc2cc1

InChI:

InChI=1/C19H19N3O3/c1-3-25-16-4-5-17-14(11-16)10-15(18(23)21-17)12-22(2)19(24)13-6-8-20-9-7-13/h4-11H,3,12H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5853 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -3.17871	SlogP: 2.588	Reactive groups: 0

Topological Properties
Globularity: 0.056955	Sterimol/B1: 3.58664	Sterimol/B2: 3.69761	Sterimol/B3: 3.79584
Sterimol/B4: 7.14606	Sterimol/L: 18.1712

Surface and Volume Properties
Accessible surface: 594.059	Positive charged surface: 420.318	Negative charged surface: 173.741	Volume: 320.25
Hydrophobic surface: 456.573	Hydrophilic surface: 137.486

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.