MMsINC Database Search


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MMsINC code: MMs02950897

Type: Neutral
Formula: C₁₉H₂₂N₂O₄

SMILES:

O(C(=O)c1c(-c2cc(N)ccc2)c(C(OCC)=O)c(nc1C)C)CC

InChI:

InChI=1/C19H22N2O4/c1-5-24-18(22)15-11(3)21-12(4)16(19(23)25-6-2)17(15)13-8-7-9-14(20)10-13/h7-10H,5-6,20H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0621 kcal/mol

Physical Properties
Molecular Weight: 342.395 g/mol	logS: -4.31866	SlogP: 3.30104	Reactive groups: 0

Topological Properties
Globularity: 0.144471	Sterimol/B1: 3.26579	Sterimol/B2: 4.8628	Sterimol/B3: 5.34687
Sterimol/B4: 6.86264	Sterimol/L: 15.5785

Surface and Volume Properties
Accessible surface: 614.503	Positive charged surface: 418.687	Negative charged surface: 194.893	Volume: 333.75
Hydrophobic surface: 451.444	Hydrophilic surface: 163.059

Pharmacophoric Properties
Hydrogen bond donors: 1	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.