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MMsINC code: MMs01725188

Type: Ionized
Formula: C₂₁H₂₉N₂O₅+

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)NCc1ccc(OCC[NH+](C)C)cc1

InChI:

InChI=1/C21H28N2O5/c1-23(2)10-11-28-17-8-6-15(7-9-17)14-22-21(24)16-12-18(25-3)20(27-5)19(13-16)26-4/h6-9,12-13H,10-11,14H2,1-5H3,(H,22,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3454 kcal/mol

Physical Properties
Molecular Weight: 389.472 g/mol	logS: -3.37393	SlogP: 1.4321	Reactive groups: 0

Topological Properties
Globularity: 0.0486024	Sterimol/B1: 3.72416	Sterimol/B2: 4.2114	Sterimol/B3: 4.3007
Sterimol/B4: 6.3242	Sterimol/L: 20.6273

Surface and Volume Properties
Accessible surface: 742.131	Positive charged surface: 613.838	Negative charged surface: 128.293	Volume: 395.25
Hydrophobic surface: 617.02	Hydrophilic surface: 125.111

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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:

MMs01725187
FDA-ZINC00538509