MMsINC Database Search


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MMsINC code: MMs00435907

Type: Neutral
Formula: C₁₉H₂₃N₃O₃

SMILES:

O(CC(=O)NCCCNC(=O)c1ncccc1)c1cc(C)c(cc1)C

InChI:

InChI=1/C19H23N3O3/c1-14-7-8-16(12-15(14)2)25-13-18(23)21-10-5-11-22-19(24)17-6-3-4-9-20-17/h3-4,6-9,12H,5,10-11,13H2,1-2H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1804 kcal/mol

Physical Properties
Molecular Weight: 341.411 g/mol	logS: -3.59269	SlogP: 2.01354	Reactive groups: 0

Topological Properties
Globularity: 0.004876	Sterimol/B1: 2.37903	Sterimol/B2: 2.51219	Sterimol/B3: 3.02589
Sterimol/B4: 5.54782	Sterimol/L: 23.0277

Surface and Volume Properties
Accessible surface: 672.272	Positive charged surface: 447.566	Negative charged surface: 224.707	Volume: 339
Hydrophobic surface: 545.838	Hydrophilic surface: 126.434

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.