MMsINC Database Search


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

MMsINC code: MMs00905972

Type: Neutral
Formula: C₂₂H₁₆N₄O

SMILES:

O=C(NCc1ccccc1)c1cc2nc3c4c([nH]c3nc2cc1)cccc4

InChI:

InChI=1/C22H16N4O/c27-22(23-13-14-6-2-1-3-7-14)15-10-11-18-19(12-15)24-20-16-8-4-5-9-17(16)25-21(20)26-18/h1-12H,13H2,(H,23,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.888 kcal/mol

Physical Properties
Molecular Weight: 352.397 g/mol	logS: -6.41311	SlogP: 4.4607	Reactive groups: 0

Topological Properties
Globularity: 0.0202791	Sterimol/B1: 3.30012	Sterimol/B2: 3.61716	Sterimol/B3: 3.6185
Sterimol/B4: 5.23918	Sterimol/L: 20.9132

Surface and Volume Properties
Accessible surface: 626.068	Positive charged surface: 350.449	Negative charged surface: 269.635	Volume: 338.5
Hydrophobic surface: 506	Hydrophilic surface: 120.068

Pharmacophoric Properties
Hydrogen bond donors: 3	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.