MMsINC Database Search


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

MMsINC code: MMs01191130

Type: Neutral
Formula: C₂₄H₂₃N₃O

SMILES:

O=C(Nc1ccccc1)c1n(c2c(c1)cc(N)cc2)Cc1cc(ccc1C)C

InChI:

InChI=1/C24H23N3O/c1-16-8-9-17(2)19(12-16)15-27-22-11-10-20(25)13-18(22)14-23(27)24(28)26-21-6-4-3-5-7-21/h3-14H,15,25H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.969 kcal/mol

Physical Properties
Molecular Weight: 369.468 g/mol	logS: -6.12832	SlogP: 5.40734	Reactive groups: 0

Topological Properties
Globularity: 0.160488	Sterimol/B1: 2.32926	Sterimol/B2: 3.85821	Sterimol/B3: 6.68753
Sterimol/B4: 7.38243	Sterimol/L: 16.8732

Surface and Volume Properties
Accessible surface: 623.957	Positive charged surface: 355.745	Negative charged surface: 263.185	Volume: 371.25
Hydrophobic surface: 523.31	Hydrophilic surface: 100.647

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.