MMsINC Database Search


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

MMsINC code: MMs01113782

Type: Neutral
Formula: C₁₉H₂₃N₃O₄

SMILES:

O(CCOCCOc1ccc(cc1)\C=N\NC(=O)N)c1ccc(cc1)C

InChI:

InChI=1/C19H23N3O4/c1-15-2-6-17(7-3-15)25-12-10-24-11-13-26-18-8-4-16(5-9-18)14-21-22-19(20)23/h2-9,14H,10-13H2,1H3,(H3,20,22,23)/b21-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3583 kcal/mol

Physical Properties
Molecular Weight: 357.41 g/mol	logS: -4.22912	SlogP: 2.47162	Reactive groups: 0

Topological Properties
Globularity: 0.0616665	Sterimol/B1: 2.40978	Sterimol/B2: 4.24123	Sterimol/B3: 4.39499
Sterimol/B4: 8.74932	Sterimol/L: 21.5562

Surface and Volume Properties
Accessible surface: 707.3	Positive charged surface: 474.983	Negative charged surface: 232.317	Volume: 351.125
Hydrophobic surface: 528.854	Hydrophilic surface: 178.446

Pharmacophoric Properties
Hydrogen bond donors: 2	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.