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MMsINC code: MMs01497522

Type: Ionized
Formula: C₁₇H₂₇N₂O₄+

SMILES:

O(C)c1c(OC)cc(NC(=O)C[NH+]2CCC(CC2)C)cc1OC

InChI:

InChI=1/C17H26N2O4/c1-12-5-7-19(8-6-12)11-16(20)18-13-9-14(21-2)17(23-4)15(10-13)22-3/h9-10,12H,5-8,11H2,1-4H3,(H,18,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6325 kcal/mol

Physical Properties
Molecular Weight: 323.413 g/mol	logS: -2.88098	SlogP: 0.9657	Reactive groups: 0

Topological Properties
Globularity: 0.0444514	Sterimol/B1: 3.10085	Sterimol/B2: 4.38431	Sterimol/B3: 5.20483
Sterimol/B4: 6.00626	Sterimol/L: 18.2805

Surface and Volume Properties
Accessible surface: 618.009	Positive charged surface: 531.462	Negative charged surface: 86.5477	Volume: 328.375
Hydrophobic surface: 524.127	Hydrophilic surface: 93.882

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs01497521
ENAMINE-ZINC03538717