MMsINC Database Search


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MMsINC code: MMs00596393

Type: Neutral
Formula: C₁₉H₂₄N₂O₄

SMILES:

O1c2cc(ccc2OC1)CNC(=O)C1CC(=O)N(C1)C1CCCCC1

InChI:

InChI=1/C19H24N2O4/c22-18-9-14(11-21(18)15-4-2-1-3-5-15)19(23)20-10-13-6-7-16-17(8-13)25-12-24-16/h6-8,14-15H,1-5,9-12H2,(H,20,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5444 kcal/mol

Physical Properties
Molecular Weight: 344.411 g/mol	logS: -2.81107	SlogP: 2.4791	Reactive groups: 0

Topological Properties
Globularity: 0.0451747	Sterimol/B1: 2.46903	Sterimol/B2: 3.23559	Sterimol/B3: 3.97777
Sterimol/B4: 5.81402	Sterimol/L: 19.6264

Surface and Volume Properties
Accessible surface: 616.499	Positive charged surface: 449.135	Negative charged surface: 167.364	Volume: 331.375
Hydrophobic surface: 486.532	Hydrophilic surface: 129.967

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.