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MMsINC code: MMs02646605

Type: Ionized
Formula: C₁₇H₂₇N₂O₄+

SMILES:

O1C(C[NH+](CC1C)CCC(=O)Nc1ccc(OC)cc1OC)C

InChI:

InChI=1/C17H26N2O4/c1-12-10-19(11-13(2)23-12)8-7-17(20)18-15-6-5-14(21-3)9-16(15)22-4/h5-6,9,12-13H,7-8,10-11H2,1-4H3,(H,18,20)/p+1/t12-,13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4701 kcal/mol

Physical Properties
Molecular Weight: 323.413 g/mol	logS: -2.38905	SlogP: 0.7245	Reactive groups: 0

Topological Properties
Globularity: 0.0384345	Sterimol/B1: 2.24202	Sterimol/B2: 2.41533	Sterimol/B3: 4.9086
Sterimol/B4: 7.4014	Sterimol/L: 19.4892

Surface and Volume Properties
Accessible surface: 635.161	Positive charged surface: 510.856	Negative charged surface: 124.305	Volume: 328.875
Hydrophobic surface: 516.738	Hydrophilic surface: 118.423

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02646604
PUBCHEM-ZINC00256865