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MMsINC code: MMs01926867

Type: Ionized
Formula: C₂₃H₂₈N₂O₄+2

SMILES:

O1C=C(C(=O)c2c1c(C[NH+]1CC[NH+](CC1)CC)c(O)cc2)c1ccc(OC)cc1

InChI:

InChI=1/C23H26N2O4/c1-3-24-10-12-25(13-11-24)14-19-21(26)9-8-18-22(27)20(15-29-23(18)19)16-4-6-17(28-2)7-5-16/h4-9,15,26H,3,10-14H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.843 kcal/mol

Physical Properties
Molecular Weight: 396.487 g/mol	logS: -4.14432	SlogP: 0.5867	Reactive groups: 1

Topological Properties
Globularity: 0.0630061	Sterimol/B1: 2.37508	Sterimol/B2: 2.38433	Sterimol/B3: 5.43714
Sterimol/B4: 7.96637	Sterimol/L: 21.4827

Surface and Volume Properties
Accessible surface: 691.248	Positive charged surface: 515.793	Negative charged surface: 175.456	Volume: 393.25
Hydrophobic surface: 558.779	Hydrophilic surface: 132.469

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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:

MMs01926866
IBS-ZINC05164531