MMsINC Database Search


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MMsINC code: MMs01963821

Type: Ionized
Formula: C₂₂H₂₈N₃O+

SMILES:

O(CCCn1c2c(nc1C[NH+]1CCCCC1)cccc2)c1ccccc1

InChI:

InChI=1/C22H27N3O/c1-3-10-19(11-4-1)26-17-9-16-25-21-13-6-5-12-20(21)23-22(25)18-24-14-7-2-8-15-24/h1,3-6,10-13H,2,7-9,14-18H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0654 kcal/mol

Physical Properties
Molecular Weight: 350.486 g/mol	logS: -4.17811	SlogP: 3.607	Reactive groups: 0

Topological Properties
Globularity: 0.0650256	Sterimol/B1: 3.53366	Sterimol/B2: 3.58262	Sterimol/B3: 3.91494
Sterimol/B4: 9.36442	Sterimol/L: 18.3446

Surface and Volume Properties
Accessible surface: 672.837	Positive charged surface: 474.898	Negative charged surface: 197.94	Volume: 369.125
Hydrophobic surface: 637.425	Hydrophilic surface: 35.412

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs01963820
IBS-ZINC06664673