MMsINC Database Search


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MMsINC code: MMs02549115

Type: Neutral
Formula: C₁₉H₂₀N₂O₄

SMILES:

O(C)c1cc(ccc1OC)Cc1nc2c(n1CCC(O)=O)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0795 kcal/mol

Physical Properties
Molecular Weight: 340.379 g/mol	logS: -3.31186	SlogP: 3.38537	Reactive groups: 0

Topological Properties
Globularity: 0.124447	Sterimol/B1: 3.08607	Sterimol/B2: 4.72122	Sterimol/B3: 4.95705
Sterimol/B4: 7.68575	Sterimol/L: 14.7691

Surface and Volume Properties
Accessible surface: 599.083	Positive charged surface: 410.61	Negative charged surface: 188.473	Volume: 325.25
Hydrophobic surface: 467.497	Hydrophilic surface: 131.586

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02549116
OAKWOOD-ZINC04243833