MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02372451

Type: Tautomer
Formula: C₁₉H₂₁N₃O₃

SMILES:

O=C(NCNC(=O)\C(=C(\O)/NCc1ccccc1)\C)c1ccccc1

InChI:

InChI=1/C19H21N3O3/c1-14(17(23)20-12-15-8-4-2-5-9-15)18(24)21-13-22-19(25)16-10-6-3-7-11-16/h2-11,20,23H,12-13H2,1H3,(H,21,24)(H,22,25)/b17-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.282 kcal/mol

Physical Properties
Molecular Weight: 339.395 g/mol	logS: -3.19673	SlogP: 2.3358	Reactive groups: 0

Topological Properties
Globularity: 0.0627007	Sterimol/B1: 2.15343	Sterimol/B2: 3.73855	Sterimol/B3: 5.46873
Sterimol/B4: 5.6728	Sterimol/L: 19.2641

Surface and Volume Properties
Accessible surface: 641.219	Positive charged surface: 382.154	Negative charged surface: 259.065	Volume: 330.75
Hydrophobic surface: 511.527	Hydrophilic surface: 129.692

Pharmacophoric Properties
Hydrogen bond donors: 4	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

search links for this molecule:

Parent related molecule:

MMs02372448
NCID-ZINC01857292