MMsINC Database Search


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MMsINC code: MMs01713590

Type: Neutral
Formula: C₁₉H₁₉N₃O₄

SMILES:

Oc1ccc(cc1C(=O)c1cc2c(nc1)N(CCCC)C(=O)NC2=O)C

InChI:

InChI=1/C19H19N3O4/c1-3-4-7-22-17-14(18(25)21-19(22)26)9-12(10-20-17)16(24)13-8-11(2)5-6-15(13)23/h5-6,8-10,23H,3-4,7H2,1-2H3,(H,21,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5085 kcal/mol

Physical Properties
Molecular Weight: 353.378 g/mol	logS: -4.11401	SlogP: 2.79652	Reactive groups: 0

Topological Properties
Globularity: 0.0731346	Sterimol/B1: 2.83812	Sterimol/B2: 3.68936	Sterimol/B3: 4.36551
Sterimol/B4: 6.85374	Sterimol/L: 18.045

Surface and Volume Properties
Accessible surface: 608.602	Positive charged surface: 395.222	Negative charged surface: 213.379	Volume: 329.375
Hydrophobic surface: 391.777	Hydrophilic surface: 216.825

Pharmacophoric Properties
Hydrogen bond donors: 2	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.