MMsINC Database Search


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MMsINC code: MMs00346494

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

O(CC)c1ccccc1NC(=O)CCN1C=Nc2c(cccc2)C1=O

InChI:

InChI=1/C19H19N3O3/c1-2-25-17-10-6-5-9-16(17)21-18(23)11-12-22-13-20-15-8-4-3-7-14(15)19(22)24/h3-10,13H,2,11-12H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.728 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -4.23768	SlogP: 3.2297	Reactive groups: 0

Topological Properties
Globularity: 0.0372452	Sterimol/B1: 2.10907	Sterimol/B2: 3.11567	Sterimol/B3: 4.05787
Sterimol/B4: 8.88799	Sterimol/L: 18.1293

Surface and Volume Properties
Accessible surface: 611.602	Positive charged surface: 396.71	Negative charged surface: 214.892	Volume: 323.625
Hydrophobic surface: 481.185	Hydrophilic surface: 130.417

Pharmacophoric Properties
Hydrogen bond donors: 1	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.