MMsINC Database Search


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MMsINC code: MMs00850287

Type: Neutral
Formula: C₁₉H₂₀N₂O₄

SMILES:

O1c2c(cc(OCC(=O)NCc3cccnc3)cc2)C(=O)CC1(C)C

InChI:

InChI=1/C19H20N2O4/c1-19(2)9-16(22)15-8-14(5-6-17(15)25-19)24-12-18(23)21-11-13-4-3-7-20-10-13/h3-8,10H,9,11-12H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1866 kcal/mol

Physical Properties
Molecular Weight: 340.379 g/mol	logS: -3.15806	SlogP: 2.787	Reactive groups: 0

Topological Properties
Globularity: 0.0318751	Sterimol/B1: 2.28877	Sterimol/B2: 3.64302	Sterimol/B3: 4.84328
Sterimol/B4: 4.942	Sterimol/L: 20.2099

Surface and Volume Properties
Accessible surface: 610.366	Positive charged surface: 404.517	Negative charged surface: 205.849	Volume: 322.625
Hydrophobic surface: 453.493	Hydrophilic surface: 156.873

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.