MMsINC Database Search


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

MMsINC code: MMs00735086

Type: Neutral
Formula: C₁₇H₂₃N₃O₄

SMILES:

O=C1N(c2cc(ccc2)C)C(=O)N(CCOC)C1CC(=O)NCC

InChI:

InChI=1/C17H23N3O4/c1-4-18-15(21)11-14-16(22)20(13-7-5-6-12(2)10-13)17(23)19(14)8-9-24-3/h5-7,10,14H,4,8-9,11H2,1-3H3,(H,18,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0483 kcal/mol

Physical Properties
Molecular Weight: 333.388 g/mol	logS: -2.75062	SlogP: 1.30482	Reactive groups: 0

Topological Properties
Globularity: 0.112282	Sterimol/B1: 2.84484	Sterimol/B2: 3.502	Sterimol/B3: 5.16298
Sterimol/B4: 8.80374	Sterimol/L: 16.0183

Surface and Volume Properties
Accessible surface: 606.299	Positive charged surface: 447.412	Negative charged surface: 158.887	Volume: 324.375
Hydrophobic surface: 494.016	Hydrophilic surface: 112.283

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.