MMsINC Database Search


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MMsINC code: MMs02655623

Type: Neutral
Formula: C₁₉H₂₃N₃O₃

SMILES:

o1cc(cc1)C(=O)NCCC(=O)N1CCN(CC1)c1ccccc1C

InChI:

InChI=1/C19H23N3O3/c1-15-4-2-3-5-17(15)21-9-11-22(12-10-21)18(23)6-8-20-19(24)16-7-13-25-14-16/h2-5,7,13-14H,6,8-12H2,1H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.057 kcal/mol

Physical Properties
Molecular Weight: 341.411 g/mol	logS: -3.10922	SlogP: 2.05672	Reactive groups: 0

Topological Properties
Globularity: 0.0573563	Sterimol/B1: 2.32877	Sterimol/B2: 3.79909	Sterimol/B3: 4.48161
Sterimol/B4: 5.93066	Sterimol/L: 20.0617

Surface and Volume Properties
Accessible surface: 620.713	Positive charged surface: 380.359	Negative charged surface: 240.354	Volume: 337.25
Hydrophobic surface: 520.887	Hydrophilic surface: 99.826

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.