MMsINC Database Search


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

MMsINC code: MMs00335427

Type: Neutral
Formula: C₂₀H₂₀N₄O₃

SMILES:

o1nc(nc1CCCC(=O)Nc1ccc(NC(=O)C)cc1)-c1ccccc1

InChI:

InChI=1/C20H20N4O3/c1-14(25)21-16-10-12-17(13-11-16)22-18(26)8-5-9-19-23-20(24-27-19)15-6-3-2-4-7-15/h2-4,6-7,10-13H,5,8-9H2,1H3,(H,21,25)(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2672 kcal/mol

Physical Properties
Molecular Weight: 364.405 g/mol	logS: -5.50833	SlogP: 3.65637	Reactive groups: 0

Topological Properties
Globularity: 0.0361821	Sterimol/B1: 2.34576	Sterimol/B2: 3.76274	Sterimol/B3: 3.76775
Sterimol/B4: 7.38253	Sterimol/L: 21.7609

Surface and Volume Properties
Accessible surface: 672.977	Positive charged surface: 411.251	Negative charged surface: 261.726	Volume: 346.375
Hydrophobic surface: 530.088	Hydrophilic surface: 142.889

Pharmacophoric Properties
Hydrogen bond donors: 2	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.