MMsINC Database Search


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

MMsINC code: MMs03174439

Type: Neutral
Formula: C₁₉H₂₂N₄O₄

SMILES:

O(C)c1cc(ccc1OC)C(=O)NCC(=O)N\N=C(/C)\c1cc(N)ccc1

InChI:

InChI=1/C19H22N4O4/c1-12(13-5-4-6-15(20)9-13)22-23-18(24)11-21-19(25)14-7-8-16(26-2)17(10-14)27-3/h4-10H,11,20H2,1-3H3,(H,21,25)(H,23,24)/b22-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.533 kcal/mol

Physical Properties
Molecular Weight: 370.409 g/mol	logS: -3.83852	SlogP: 1.5562	Reactive groups: 0

Topological Properties
Globularity: 0.0149464	Sterimol/B1: 2.35744	Sterimol/B2: 2.8287	Sterimol/B3: 3.3842
Sterimol/B4: 8.26643	Sterimol/L: 20.3243

Surface and Volume Properties
Accessible surface: 670.779	Positive charged surface: 462.679	Negative charged surface: 208.1	Volume: 351
Hydrophobic surface: 484.19	Hydrophilic surface: 186.589

Pharmacophoric Properties
Hydrogen bond donors: 3	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.