MMsINC Database Search


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

MMsINC code: MMs01012881

Type: Neutral
Formula: C₁₇H₁₇N₃O₃

SMILES:

O(C)c1cc(NC(=O)Cn2ncc3c2cccc3)ccc1OC

InChI:

InChI=1/C17H17N3O3/c1-22-15-8-7-13(9-16(15)23-2)19-17(21)11-20-14-6-4-3-5-12(14)10-18-20/h3-10H,11H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4845 kcal/mol

Physical Properties
Molecular Weight: 311.341 g/mol	logS: -3.6588	SlogP: 2.9586	Reactive groups: 0

Topological Properties
Globularity: 0.0914769	Sterimol/B1: 1.969	Sterimol/B2: 3.17991	Sterimol/B3: 5.17549
Sterimol/B4: 7.57826	Sterimol/L: 15.7059

Surface and Volume Properties
Accessible surface: 570.353	Positive charged surface: 408.409	Negative charged surface: 156.374	Volume: 295.125
Hydrophobic surface: 499.147	Hydrophilic surface: 71.206

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.