MMsINC Database Search


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MMsINC code: MMs00242716

Type: Neutral
Formula: C₁₉H₂₁N₃O₃

SMILES:

O1CCOc2c1cc(Nc1ncc(cc1)C(=O)N1CCCCC1)cc2

InChI:

InChI=1/C19H21N3O3/c23-19(22-8-2-1-3-9-22)14-4-7-18(20-13-14)21-15-5-6-16-17(12-15)25-11-10-24-16/h4-7,12-13H,1-3,8-11H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.548 kcal/mol

Physical Properties
Molecular Weight: 339.395 g/mol	logS: -3.10221	SlogP: 3.2225	Reactive groups: 0

Topological Properties
Globularity: 0.0474282	Sterimol/B1: 2.62071	Sterimol/B2: 3.45502	Sterimol/B3: 4.62047
Sterimol/B4: 4.78464	Sterimol/L: 18.5832

Surface and Volume Properties
Accessible surface: 590.409	Positive charged surface: 443.561	Negative charged surface: 146.848	Volume: 319.25
Hydrophobic surface: 507.629	Hydrophilic surface: 82.78

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.