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MMsINC code: MMs01967665

Type: Ionized
Formula: C₂₂H₂₆N₂O₃+2

SMILES:

O1C=C(C(=O)c2c1cc(OCC[NH+]1CC[NH+](CC1)C)cc2)c1ccccc1

InChI:

InChI=1/C22H24N2O3/c1-23-9-11-24(12-10-23)13-14-26-18-7-8-19-21(15-18)27-16-20(22(19)25)17-5-3-2-4-6-17/h2-8,15-16H,9-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.906 kcal/mol

Physical Properties
Molecular Weight: 366.461 g/mol	logS: -4.2055	SlogP: 0.0948	Reactive groups: 1

Topological Properties
Globularity: 0.0342724	Sterimol/B1: 2.24512	Sterimol/B2: 3.2327	Sterimol/B3: 4.38929
Sterimol/B4: 7.20982	Sterimol/L: 20.6816

Surface and Volume Properties
Accessible surface: 663.098	Positive charged surface: 481.777	Negative charged surface: 181.321	Volume: 370
Hydrophobic surface: 569.99	Hydrophilic surface: 93.108

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs01967664
IBS-ZINC06755138