MMsINC Database Search


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

MMsINC code: MMs01966014

Type: Neutral
Formula: C₂₃H₁₇N₃O₂

SMILES:

o1c-2c(c(-c3ccncc3)c1Nc1ccccc1)C(=O)N(c1c-2cccc1)C

InChI:

InChI=1/C23H17N3O2/c1-26-18-10-6-5-9-17(18)21-20(23(26)27)19(15-11-13-24-14-12-15)22(28-21)25-16-7-3-2-4-8-16/h2-14,25H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.416 kcal/mol

Physical Properties
Molecular Weight: 367.408 g/mol	logS: -6.69703	SlogP: 5.3422	Reactive groups: 0

Topological Properties
Globularity: 0.055326	Sterimol/B1: 3.30538	Sterimol/B2: 3.57489	Sterimol/B3: 6.17885
Sterimol/B4: 7.29982	Sterimol/L: 14.7815

Surface and Volume Properties
Accessible surface: 602.511	Positive charged surface: 403.786	Negative charged surface: 198.725	Volume: 350.625
Hydrophobic surface: 543.433	Hydrophilic surface: 59.078

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.