MMsINC Database Search


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

MMsINC code: MMs00858549

Type: Neutral
Formula: C₂₃H₂₄N₄O₂

SMILES:

O=C(N1CCN(CC1)CC(=O)Nc1cc(nc2c1cccc2)C)c1ccccc1

InChI:

InChI=1/C23H24N4O2/c1-17-15-21(19-9-5-6-10-20(19)24-17)25-22(28)16-26-11-13-27(14-12-26)23(29)18-7-3-2-4-8-18/h2-10,15H,11-14,16H2,1H3,(H,24,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.276 kcal/mol

Physical Properties
Molecular Weight: 388.471 g/mol	logS: -4.37011	SlogP: 2.93972	Reactive groups: 0

Topological Properties
Globularity: 0.114207	Sterimol/B1: 2.37273	Sterimol/B2: 2.43378	Sterimol/B3: 6.76047
Sterimol/B4: 7.65022	Sterimol/L: 18.1942

Surface and Volume Properties
Accessible surface: 677.339	Positive charged surface: 440.633	Negative charged surface: 230.879	Volume: 376.75
Hydrophobic surface: 596.405	Hydrophilic surface: 80.934

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00858550
CHEMDIV-ZINC00754662