MMsINC Database Search


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MMsINC code: MMs02066841

Type: Neutral
Formula: C₁₉H₁₇N₃O₃

SMILES:

Oc1ccc(cc1)C1NC(=O)NC2=C1C(=O)N(C2)Cc1ccccc1

InChI:

InChI=1/C19H17N3O3/c23-14-8-6-13(7-9-14)17-16-15(20-19(25)21-17)11-22(18(16)24)10-12-4-2-1-3-5-12/h1-9,17,23H,10-11H2,(H2,20,21,25)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5619 kcal/mol

Physical Properties
Molecular Weight: 335.363 g/mol	logS: -3.7234	SlogP: 2.4045	Reactive groups: 0

Topological Properties
Globularity: 0.188484	Sterimol/B1: 2.87402	Sterimol/B2: 4.19155	Sterimol/B3: 5.01339
Sterimol/B4: 7.22675	Sterimol/L: 12.2372

Surface and Volume Properties
Accessible surface: 566.737	Positive charged surface: 345.762	Negative charged surface: 220.975	Volume: 311.5
Hydrophobic surface: 383.055	Hydrophilic surface: 183.682

Pharmacophoric Properties
Hydrogen bond donors: 3	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.