MMsINC Database Search


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

MMsINC code: MMs02614297

Type: Neutral
Formula: C₁₉H₂₀N₄O₃

SMILES:

O(C)c1ccc(-n2ncc(c2)-c2ncc(cc2)C(=O)NCCOC)cc1

InChI:

InChI=1/C19H20N4O3/c1-25-10-9-20-19(24)14-3-8-18(21-11-14)15-12-22-23(13-15)16-4-6-17(26-2)7-5-16/h3-8,11-13H,9-10H2,1-2H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6156 kcal/mol

Physical Properties
Molecular Weight: 352.394 g/mol	logS: -3.01498	SlogP: 2.3191	Reactive groups: 0

Topological Properties
Globularity: 0.0089441	Sterimol/B1: 1.98402	Sterimol/B2: 2.43784	Sterimol/B3: 3.55895
Sterimol/B4: 8.95011	Sterimol/L: 19.7714

Surface and Volume Properties
Accessible surface: 653.346	Positive charged surface: 464.063	Negative charged surface: 189.283	Volume: 338.25
Hydrophobic surface: 547.381	Hydrophilic surface: 105.965

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.