MMsINC Database Search


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MMsINC code: MMs01465828

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

O=C1N(CC(=O)Nc2ccccc2)C(=O)NC1CCc1ccccc1

InChI:

InChI=1/C19H19N3O3/c23-17(20-15-9-5-2-6-10-15)13-22-18(24)16(21-19(22)25)12-11-14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H,20,23)(H,21,25)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2923 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -4.06206	SlogP: 2.17827	Reactive groups: 0

Topological Properties
Globularity: 0.0510315	Sterimol/B1: 2.70338	Sterimol/B2: 3.68992	Sterimol/B3: 3.87627
Sterimol/B4: 4.92344	Sterimol/L: 19.9816

Surface and Volume Properties
Accessible surface: 614.974	Positive charged surface: 355.883	Negative charged surface: 259.09	Volume: 320.5
Hydrophobic surface: 470.055	Hydrophilic surface: 144.919

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.