MMsINC Database Search


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

MMsINC code: MMs00213654

Type: Neutral
Formula: C₂₂H₂₄N₄O₂

SMILES:

O=C(N1CCCC1)Cc1nc2c(n1CC(=O)NCc1ccccc1)cccc2

InChI:

InChI=1/C22H24N4O2/c27-21(23-15-17-8-2-1-3-9-17)16-26-19-11-5-4-10-18(19)24-20(26)14-22(28)25-12-6-7-13-25/h1-5,8-11H,6-7,12-16H2,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.555 kcal/mol

Physical Properties
Molecular Weight: 376.46 g/mol	logS: -4.12487	SlogP: 3.05037	Reactive groups: 0

Topological Properties
Globularity: 0.0813724	Sterimol/B1: 2.97924	Sterimol/B2: 4.06639	Sterimol/B3: 4.74303
Sterimol/B4: 9.49168	Sterimol/L: 16.6267

Surface and Volume Properties
Accessible surface: 667.009	Positive charged surface: 440.34	Negative charged surface: 226.67	Volume: 375
Hydrophobic surface: 591.068	Hydrophilic surface: 75.941

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.