MMsINC Database Search


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

MMsINC code: MMs01111396

Type: Neutral
Formula: C₁₇H₁₉N₃O₃

SMILES:

O(CCOc1ccc(cc1)\C=N\NC(=O)N)c1ccc(cc1)C

InChI:

InChI=1/C17H19N3O3/c1-13-2-6-15(7-3-13)22-10-11-23-16-8-4-14(5-9-16)12-19-20-17(18)21/h2-9,12H,10-11H2,1H3,(H3,18,20,21)/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4383 kcal/mol

Physical Properties
Molecular Weight: 313.357 g/mol	logS: -4.08648	SlogP: 2.45502	Reactive groups: 0

Topological Properties
Globularity: 0.0239903	Sterimol/B1: 3.23694	Sterimol/B2: 3.39367	Sterimol/B3: 4.01251
Sterimol/B4: 4.3672	Sterimol/L: 21.6386

Surface and Volume Properties
Accessible surface: 613.967	Positive charged surface: 389.261	Negative charged surface: 224.706	Volume: 305
Hydrophobic surface: 442.166	Hydrophilic surface: 171.801

Pharmacophoric Properties
Hydrogen bond donors: 2	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.