MMsINC Database Search


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

MMsINC code: MMs00186856

Type: Neutral
Formula: C₂₄H₂₀N₂O

SMILES:

O=C(NCc1ccccc1)c1c2c(nc(-c3ccccc3)c1C)cccc2

InChI:

InChI=1/C24H20N2O/c1-17-22(24(27)25-16-18-10-4-2-5-11-18)20-14-8-9-15-21(20)26-23(17)19-12-6-3-7-13-19/h2-15H,16H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3647 kcal/mol

Physical Properties
Molecular Weight: 352.437 g/mol	logS: -6.4431	SlogP: 5.40662	Reactive groups: 0

Topological Properties
Globularity: 0.0762316	Sterimol/B1: 3.27415	Sterimol/B2: 4.01174	Sterimol/B3: 4.75235
Sterimol/B4: 8.64883	Sterimol/L: 16.7052

Surface and Volume Properties
Accessible surface: 629.033	Positive charged surface: 342.348	Negative charged surface: 280.216	Volume: 354.875
Hydrophobic surface: 572.292	Hydrophilic surface: 56.741

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: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.