MMsINC Database Search


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

MMsINC code: MMs01959312

Type: Tautomer
Formula: C₂₂H₁₇N₃O₂

SMILES:

O=C/1N(C(=O)c2c(cccc2)\C\1=C\Nc1ncccc1)c1ccc(cc1)C

InChI:

InChI=1/C22H17N3O2/c1-15-9-11-16(12-10-15)25-21(26)18-7-3-2-6-17(18)19(22(25)27)14-24-20-8-4-5-13-23-20/h2-14H,1H3,(H,23,24)/b19-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.649 kcal/mol

Physical Properties
Molecular Weight: 355.397 g/mol	logS: -5.15859	SlogP: 4.03002	Reactive groups: 0

Topological Properties
Globularity: 0.040183	Sterimol/B1: 3.56514	Sterimol/B2: 3.61427	Sterimol/B3: 3.74802
Sterimol/B4: 8.80313	Sterimol/L: 17.7504

Surface and Volume Properties
Accessible surface: 604.252	Positive charged surface: 340.618	Negative charged surface: 263.634	Volume: 338
Hydrophobic surface: 516.485	Hydrophilic surface: 87.767

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

Parent related molecule:

MMs01959311
IBS-ZINC06658495