MMsINC Database Search


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

MMsINC code: MMs01312767

Type: Neutral
Formula: C₂₄H₁₇N₃O

SMILES:

O=C/1Nc2c(cccc2)\C\1=C/c1cn(nc1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C24H17N3O/c28-24-21(20-13-7-8-14-22(20)25-24)15-18-16-27(19-11-5-2-6-12-19)26-23(18)17-9-3-1-4-10-17/h1-16H,(H,25,28)/b21-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.645 kcal/mol

Physical Properties
Molecular Weight: 363.42 g/mol	logS: -6.54177	SlogP: 5.032	Reactive groups: 0

Topological Properties
Globularity: 0.0990112	Sterimol/B1: 2.99223	Sterimol/B2: 3.74901	Sterimol/B3: 4.61994
Sterimol/B4: 9.7256	Sterimol/L: 15.1414

Surface and Volume Properties
Accessible surface: 611.584	Positive charged surface: 321.457	Negative charged surface: 290.128	Volume: 356.875
Hydrophobic surface: 512.145	Hydrophilic surface: 99.439

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.