MMsINC Database Search


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MMsINC code: MMs01814858

Type: Neutral
Formula: C₁₉H₁₇N₃O₃

SMILES:

Oc1ccccc1-c1nc(cc(n1)Nc1cc(ccc1)C(OC)=O)C

InChI:

InChI=1/C19H17N3O3/c1-12-10-17(21-14-7-5-6-13(11-14)19(24)25-2)22-18(20-12)15-8-3-4-9-16(15)23/h3-11,23H,1-2H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7041 kcal/mol

Physical Properties
Molecular Weight: 335.363 g/mol	logS: -5.23815	SlogP: 3.68782	Reactive groups: 0

Topological Properties
Globularity: 0.0320998	Sterimol/B1: 2.35376	Sterimol/B2: 3.22104	Sterimol/B3: 3.57365
Sterimol/B4: 9.89333	Sterimol/L: 16.5284

Surface and Volume Properties
Accessible surface: 594.46	Positive charged surface: 382.835	Negative charged surface: 205.786	Volume: 319.75
Hydrophobic surface: 478.627	Hydrophilic surface: 115.833

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.