MMsINC Database Search


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MMsINC code: MMs01983547

Type: Neutral
Formula: C₁₉H₁₉N₃O₅

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)N\N=C\1/c2c(N(C)C/1=O)cccc2

InChI:

InChI=1/C19H19N3O5/c1-22-13-8-6-5-7-12(13)16(19(22)24)20-21-18(23)11-9-14(25-2)17(27-4)15(10-11)26-3/h5-10H,1-4H3,(H,21,23)/b20-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.382 kcal/mol

Physical Properties
Molecular Weight: 369.377 g/mol	logS: -4.23303	SlogP: 1.8229	Reactive groups: 0

Topological Properties
Globularity: 0.01225	Sterimol/B1: 2.64664	Sterimol/B2: 2.95005	Sterimol/B3: 3.21529
Sterimol/B4: 7.74955	Sterimol/L: 18.2993

Surface and Volume Properties
Accessible surface: 631.213	Positive charged surface: 468.497	Negative charged surface: 162.716	Volume: 341.75
Hydrophobic surface: 519.265	Hydrophilic surface: 111.948

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.