MMsINC Database Search


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MMsINC code: MMs01207854

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

o1c2c(nc1-c1ccccc1OCC(=O)N1CCCC1)cccc2

InChI:

InChI=1/C19H18N2O3/c22-18(21-11-5-6-12-21)13-23-16-9-3-1-7-14(16)19-20-15-8-2-4-10-17(15)24-19/h1-4,7-10H,5-6,11-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7047 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -5.36989	SlogP: 3.496	Reactive groups: 0

Topological Properties
Globularity: 0.0141451	Sterimol/B1: 2.43387	Sterimol/B2: 2.6337	Sterimol/B3: 3.04191
Sterimol/B4: 10.3883	Sterimol/L: 16.1738

Surface and Volume Properties
Accessible surface: 582.845	Positive charged surface: 383.778	Negative charged surface: 199.068	Volume: 310
Hydrophobic surface: 519.339	Hydrophilic surface: 63.506

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.