MMsINC Database Search


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MMsINC code: MMs01331517

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

O(C)c1ccc(cc1)-c1nn(c(c1)C(OCC)=O)-c1ccccc1

InChI:

InChI=1/C19H18N2O3/c1-3-24-19(22)18-13-17(14-9-11-16(23-2)12-10-14)20-21(18)15-7-5-4-6-8-15/h4-13H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7587 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -4.84621	SlogP: 3.7246	Reactive groups: 0

Topological Properties
Globularity: 0.0209771	Sterimol/B1: 2.50688	Sterimol/B2: 3.14723	Sterimol/B3: 3.47705
Sterimol/B4: 7.05286	Sterimol/L: 18.0274

Surface and Volume Properties
Accessible surface: 581.198	Positive charged surface: 362.167	Negative charged surface: 219.031	Volume: 316
Hydrophobic surface: 493.616	Hydrophilic surface: 87.582

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.