MMsINC Database Search


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

MMsINC code: MMs03157801

Type: Tautomer
Formula: C₂₀H₂₃N₃O₃

SMILES:

Oc1ccccc1C(=O)NN\C(=C\C(=O)Nc1ccccc1C(C)C)\C

InChI:

InChI=1/C20H23N3O3/c1-13(2)15-8-4-6-10-17(15)21-19(25)12-14(3)22-23-20(26)16-9-5-7-11-18(16)24/h4-13,22,24H,1-3H3,(H,21,25)(H,23,26)/b14-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.045 kcal/mol

Physical Properties
Molecular Weight: 353.422 g/mol	logS: -4.63242	SlogP: 3.2925	Reactive groups: 0

Topological Properties
Globularity: 0.0385533	Sterimol/B1: 2.39698	Sterimol/B2: 2.78716	Sterimol/B3: 4.46613
Sterimol/B4: 8.8454	Sterimol/L: 18.1458

Surface and Volume Properties
Accessible surface: 640.055	Positive charged surface: 379.396	Negative charged surface: 260.66	Volume: 346.125
Hydrophobic surface: 478.91	Hydrophilic surface: 161.145

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:

MMs03157800
PUBCHEM-ZINC04691235