MMsINC Database Search


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MMsINC code: MMs00428200

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

O=C1N(CC)C(=O)N(c2c1cccc2)CC(=O)Nc1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5626 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -4.21003	SlogP: 3.03582	Reactive groups: 0

Topological Properties
Globularity: 0.113057	Sterimol/B1: 2.38764	Sterimol/B2: 3.79604	Sterimol/B3: 4.24201
Sterimol/B4: 9.05545	Sterimol/L: 15.0616

Surface and Volume Properties
Accessible surface: 584.364	Positive charged surface: 354.549	Negative charged surface: 229.815	Volume: 321.25
Hydrophobic surface: 475.646	Hydrophilic surface: 108.718

Pharmacophoric Properties
Hydrogen bond donors: 1	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.