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MMsINC code: MMs01302342

Type: Ionized
Formula: C₂₂H₂₆N₃O+

SMILES:

O=C(NCC[NH+](CC)CC)c1cc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C22H25N3O/c1-3-25(4-2)15-14-23-22(26)19-16-21(17-10-6-5-7-11-17)24-20-13-9-8-12-18(19)20/h5-13,16H,3-4,14-15H2,1-2H3,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.47 kcal/mol

Physical Properties
Molecular Weight: 348.47 g/mol	logS: -5.04265	SlogP: 2.5563	Reactive groups: 0

Topological Properties
Globularity: 0.0824634	Sterimol/B1: 2.45706	Sterimol/B2: 5.80599	Sterimol/B3: 6.40848
Sterimol/B4: 7.3936	Sterimol/L: 17.1314

Surface and Volume Properties
Accessible surface: 664.13	Positive charged surface: 429.917	Negative charged surface: 223.385	Volume: 369.75
Hydrophobic surface: 558.181	Hydrophilic surface: 105.949

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01302341
ENAMINE-ZINC03194209