MMsINC Database Search


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MMsINC code: MMs00406786

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

o1c2c(nc1-c1cc(NC(=O)CC)cc(NC(=O)CC)c1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.554 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -5.52299	SlogP: 4.1918	Reactive groups: 0

Topological Properties
Globularity: 0.0193968	Sterimol/B1: 2.48168	Sterimol/B2: 2.57912	Sterimol/B3: 3.21943
Sterimol/B4: 9.77014	Sterimol/L: 16.5634

Surface and Volume Properties
Accessible surface: 626.134	Positive charged surface: 413.55	Negative charged surface: 212.583	Volume: 321.25
Hydrophobic surface: 468.584	Hydrophilic surface: 157.55

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.