MMsINC Database Search


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

MMsINC code: MMs02157160

Type: Neutral
Formula: C₂₂H₂₄N₄O₂

SMILES:

O=C(NNC(=O)c1n(nc(c1)C(C)(C)C)Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C22H24N4O2/c1-22(2,3)19-14-18(26(25-19)15-16-10-6-4-7-11-16)21(28)24-23-20(27)17-12-8-5-9-13-17/h4-14H,15H2,1-3H3,(H,23,27)(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.481 kcal/mol

Physical Properties
Molecular Weight: 376.46 g/mol	logS: -4.75297	SlogP: 3.5701	Reactive groups: 0

Topological Properties
Globularity: 0.0459539	Sterimol/B1: 2.35833	Sterimol/B2: 2.93741	Sterimol/B3: 4.99514
Sterimol/B4: 9.22056	Sterimol/L: 18.3874

Surface and Volume Properties
Accessible surface: 674.264	Positive charged surface: 388.356	Negative charged surface: 285.908	Volume: 373.875
Hydrophobic surface: 525.362	Hydrophilic surface: 148.902

Pharmacophoric Properties
Hydrogen bond donors: 2	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.