MMsINC Database Search


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MMsINC code: MMs00629834

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

O=C1N(CC)C(=O)Nc2c1ccc(c2)C(=O)Nc1cc(cc(c1)C)C

InChI:

InChI=1/C19H19N3O3/c1-4-22-18(24)15-6-5-13(10-16(15)21-19(22)25)17(23)20-14-8-11(2)7-12(3)9-14/h5-10H,4H2,1-3H3,(H,20,23)(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8297 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -5.07695	SlogP: 3.56334	Reactive groups: 0

Topological Properties
Globularity: 0.0203584	Sterimol/B1: 2.41231	Sterimol/B2: 3.71519	Sterimol/B3: 3.973
Sterimol/B4: 5.28838	Sterimol/L: 18.9742

Surface and Volume Properties
Accessible surface: 595.337	Positive charged surface: 360.087	Negative charged surface: 235.25	Volume: 320.625
Hydrophobic surface: 446.228	Hydrophilic surface: 149.109

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