MMsINC Database Search


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

MMsINC code: MMs00422003

Type: Neutral
Formula: C₁₇H₁₉N₃O₃

SMILES:

OC(CNC(=O)/C(/NC(=O)c1ccccc1)=C\c1[nH]ccc1)C

InChI:

InChI=1/C17H19N3O3/c1-12(21)11-19-17(23)15(10-14-8-5-9-18-14)20-16(22)13-6-3-2-4-7-13/h2-10,12,18,21H,11H2,1H3,(H,19,23)(H,20,22)/b15-10-/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3662 kcal/mol

Physical Properties
Molecular Weight: 313.357 g/mol	logS: -2.76366	SlogP: 1.2826	Reactive groups: 0

Topological Properties
Globularity: 0.0469749	Sterimol/B1: 3.06159	Sterimol/B2: 3.60262	Sterimol/B3: 3.7053
Sterimol/B4: 8.57119	Sterimol/L: 16.5927

Surface and Volume Properties
Accessible surface: 577.3	Positive charged surface: 326.316	Negative charged surface: 250.984	Volume: 302.875
Hydrophobic surface: 421.176	Hydrophilic surface: 156.124

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

Ions/Tautomers related molecules: no related molecules available.