MMsINC Database Search


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MMsINC code: MMs00669972

Type: Neutral
Formula: C₁₉H₁₉N₃O₄

SMILES:

O(C)c1cc(NC(=O)CCN2C=Nc3c(cccc3)C2=O)ccc1OC

InChI:

InChI=1/C19H19N3O4/c1-25-16-8-7-13(11-17(16)26-2)21-18(23)9-10-22-12-20-15-6-4-3-5-14(15)19(22)24/h3-8,11-12H,9-10H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8721 kcal/mol

Physical Properties
Molecular Weight: 353.378 g/mol	logS: -3.96085	SlogP: 2.8482	Reactive groups: 0

Topological Properties
Globularity: 0.0283849	Sterimol/B1: 2.07937	Sterimol/B2: 2.98569	Sterimol/B3: 3.78265
Sterimol/B4: 7.46831	Sterimol/L: 20.2602

Surface and Volume Properties
Accessible surface: 626.717	Positive charged surface: 444.807	Negative charged surface: 181.909	Volume: 332
Hydrophobic surface: 503.523	Hydrophilic surface: 123.194

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.