MMsINC Database Search


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MMsINC code: MMs03011189

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

O(C(=O)Cn1c2c(nc1)cccc2)CC(=O)Nc1cc(cc(c1)C)C

InChI:

InChI=1/C19H19N3O3/c1-13-7-14(2)9-15(8-13)21-18(23)11-25-19(24)10-22-12-20-16-5-3-4-6-17(16)22/h3-9,12H,10-11H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1325 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -5.05103	SlogP: 3.10144	Reactive groups: 1

Topological Properties
Globularity: 0.0438823	Sterimol/B1: 2.5173	Sterimol/B2: 3.05474	Sterimol/B3: 4.65517
Sterimol/B4: 6.57084	Sterimol/L: 19.5836

Surface and Volume Properties
Accessible surface: 631.644	Positive charged surface: 399.742	Negative charged surface: 231.902	Volume: 327.625
Hydrophobic surface: 523.793	Hydrophilic surface: 107.851

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.