MMsINC Database Search


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MMsINC code: MMs00260034

Type: Ionized
Formula: C₁₇H₂₅N₂O₄+

SMILES:

O(CC)c1ccccc1C[NH+]1CCNC(=O)C1CC(OCC)=O

InChI:

InChI=1/C17H24N2O4/c1-3-22-15-8-6-5-7-13(15)12-19-10-9-18-17(21)14(19)11-16(20)23-4-2/h5-8,14H,3-4,9-12H2,1-2H3,(H,18,21)/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5383 kcal/mol

Physical Properties
Molecular Weight: 321.397 g/mol	logS: -2.54824	SlogP: 0.1882	Reactive groups: 1

Topological Properties
Globularity: 0.104054	Sterimol/B1: 2.90889	Sterimol/B2: 4.12717	Sterimol/B3: 4.84354
Sterimol/B4: 7.10855	Sterimol/L: 16.199

Surface and Volume Properties
Accessible surface: 592.559	Positive charged surface: 429.4	Negative charged surface: 163.159	Volume: 322.375
Hydrophobic surface: 457.048	Hydrophilic surface: 135.511

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs00260033
ASINEX-ZINC01926520