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PUBCHEM-ZINC05336052

MMsINC code: MMs03243479

Type: Ionized
Formula: C₂₂H₃₇N₃O+2

SMILES:

O(C)c1cc(N2CC[NH+](CC2C)CC2C3[NH+](CCC2)CCCC3)ccc1

InChI:

InChI=1/C22H35N3O/c1-18-16-23(13-14-25(18)20-8-5-9-21(15-20)26-2)17-19-7-6-12-24-11-4-3-10-22(19)24/h5,8-9,15,18-19,22H,3-4,6-7,10-14,16-17H2,1-2H3/p+2/t18-,19+,22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.133 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 359.558 g/mol	logS: -2.96858	SlogP: 0.636	Reactive groups: 0

Topological Properties
Globularity: 0.0915751	Sterimol/B1: 2.46822	Sterimol/B2: 2.49574	Sterimol/B3: 5.86204
Sterimol/B4: 8.1546	Sterimol/L: 17.6656

Surface and Volume Properties
Accessible surface: 652.613	Positive charged surface: 545.201	Negative charged surface: 107.412	Volume: 394.625
Hydrophobic surface: 593.417	Hydrophilic surface: 59.196

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

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:

MMs03243478
PUBCHEM-ZINC05336052