MMsINC Database Search


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

MMsINC code: MMs00689318

Type: Neutral
Formula: C₂₃H₂₀N₄O

SMILES:

O=C(N(C)C)c1ccc(cc1)-c1nnc(Nc2ccccc2)c2c1cccc2

InChI:

InChI=1/C23H20N4O/c1-27(2)23(28)17-14-12-16(13-15-17)21-19-10-6-7-11-20(19)22(26-25-21)24-18-8-4-3-5-9-18/h3-15H,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=216.721 kcal/mol

Physical Properties
Molecular Weight: 368.44 g/mol	logS: -6.36434	SlogP: 4.7422	Reactive groups: 0

Topological Properties
Globularity: 0.033145	Sterimol/B1: 3.11807	Sterimol/B2: 3.47571	Sterimol/B3: 3.83068
Sterimol/B4: 7.67891	Sterimol/L: 19.1851

Surface and Volume Properties
Accessible surface: 640.185	Positive charged surface: 385.264	Negative charged surface: 241.707	Volume: 360.375
Hydrophobic surface: 560.921	Hydrophilic surface: 79.264

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:

Ions/Tautomers related molecules: no related molecules available.