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MMsINC code: MMs00775727

Type: Ionized
Formula: C₂₂H₂₇N₂O₄+

SMILES:

O1c2cc(ccc2OC1)C[NH+]1CCC(CC1)C(=O)NCc1ccc(OC)cc1

InChI:

InChI=1/C22H26N2O4/c1-26-19-5-2-16(3-6-19)13-23-22(25)18-8-10-24(11-9-18)14-17-4-7-20-21(12-17)28-15-27-20/h2-7,12,18H,8-11,13-15H2,1H3,(H,23,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4848 kcal/mol

Physical Properties
Molecular Weight: 383.468 g/mol	logS: -3.48675	SlogP: 2.068	Reactive groups: 0

Topological Properties
Globularity: 0.08268	Sterimol/B1: 2.50185	Sterimol/B2: 3.74908	Sterimol/B3: 4.14753
Sterimol/B4: 9.65059	Sterimol/L: 16.8014

Surface and Volume Properties
Accessible surface: 682.123	Positive charged surface: 512.266	Negative charged surface: 169.857	Volume: 381.125
Hydrophobic surface: 552.845	Hydrophilic surface: 129.278

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

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Parent related molecule:

MMs00775726
CHEMBRIDGE-ZINC04672206