MMsINC Database Search


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

MMsINC code: MMs03323137

Type: Neutral
Formula: C₂₂H₁₇N₃O₂

SMILES:

Oc1ccccc1\C=C(/NC(=O)c1ccccc1)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C22H17N3O2/c26-20-13-7-4-10-16(20)14-19(25-22(27)15-8-2-1-3-9-15)21-23-17-11-5-6-12-18(17)24-21/h1-14,26H,(H,23,24)(H,25,27)/b19-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.637 kcal/mol

Physical Properties
Molecular Weight: 355.397 g/mol	logS: -5.52775	SlogP: 4.1966	Reactive groups: 0

Topological Properties
Globularity: 0.0655569	Sterimol/B1: 3.52887	Sterimol/B2: 4.01512	Sterimol/B3: 5.95403
Sterimol/B4: 6.94944	Sterimol/L: 16.4206

Surface and Volume Properties
Accessible surface: 612.381	Positive charged surface: 344.177	Negative charged surface: 268.204	Volume: 338.625
Hydrophobic surface: 510.722	Hydrophilic surface: 101.659

Pharmacophoric Properties
Hydrogen bond donors: 4	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.