MMsINC Database Search


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

MMsINC code: MMs01569120

Type: Neutral
Formula: C₂₃H₂₄N₄O₂

SMILES:

O=C(\C=C\c1ccc(NC(=O)C)cc1)c1ccc(-n2nncc2C(C)(C)C)cc1

InChI:

InChI=1/C23H24N4O2/c1-16(28)25-19-10-5-17(6-11-19)7-14-21(29)18-8-12-20(13-9-18)27-22(15-24-26-27)23(2,3)4/h5-15H,1-4H3,(H,25,28)/b14-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.966 kcal/mol

Physical Properties
Molecular Weight: 388.471 g/mol	logS: -4.76583	SlogP: 4.4193	Reactive groups: 1

Topological Properties
Globularity: 0.0349387	Sterimol/B1: 2.39206	Sterimol/B2: 4.00022	Sterimol/B3: 4.45173
Sterimol/B4: 7.21866	Sterimol/L: 20.5933

Surface and Volume Properties
Accessible surface: 680.287	Positive charged surface: 371.693	Negative charged surface: 308.595	Volume: 384.25
Hydrophobic surface: 495.129	Hydrophilic surface: 185.158

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: no related molecules available.