MMsINC Database Search


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

MMsINC code: MMs01761533

Type: Neutral
Formula: C₁₉H₁₇N₃O₃

SMILES:

O=C1N(C=Nc2c1cccc2)CCC(=O)Nc1ccc(cc1)C(=O)C

InChI:

InChI=1/C19H17N3O3/c1-13(23)14-6-8-15(9-7-14)21-18(24)10-11-22-12-20-17-5-3-2-4-16(17)19(22)25/h2-9,12H,10-11H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4225 kcal/mol

Physical Properties
Molecular Weight: 335.363 g/mol	logS: -4.17236	SlogP: 3.0336	Reactive groups: 0

Topological Properties
Globularity: 0.0235841	Sterimol/B1: 2.94582	Sterimol/B2: 3.06676	Sterimol/B3: 3.14896
Sterimol/B4: 4.67912	Sterimol/L: 20.92

Surface and Volume Properties
Accessible surface: 600.585	Positive charged surface: 357.333	Negative charged surface: 243.252	Volume: 316.5
Hydrophobic surface: 449.409	Hydrophilic surface: 151.176

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

Ions/Tautomers related molecules: no related molecules available.