MMsINC Database Search


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

MMsINC code: MMs01734715

Type: Neutral
Formula: C₁₈H₁₉N₃O₄

SMILES:

O(C)c1cc(ccc1OC)C1CC(=O)c2c(nc(nc2)NC(=O)C)C1

InChI:

InChI=1/C18H19N3O4/c1-10(22)20-18-19-9-13-14(21-18)6-12(7-15(13)23)11-4-5-16(24-2)17(8-11)25-3/h4-5,8-9,12H,6-7H2,1-3H3,(H,19,20,21,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1685 kcal/mol

Physical Properties
Molecular Weight: 341.367 g/mol	logS: -3.42724	SlogP: 2.36487	Reactive groups: 0

Topological Properties
Globularity: 0.104403	Sterimol/B1: 2.4101	Sterimol/B2: 3.74759	Sterimol/B3: 5.58183
Sterimol/B4: 6.48951	Sterimol/L: 18.6173

Surface and Volume Properties
Accessible surface: 596.403	Positive charged surface: 445.838	Negative charged surface: 150.565	Volume: 314.5
Hydrophobic surface: 450.818	Hydrophilic surface: 145.585

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.