MMsINC Database Search


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MMsINC code: MMs03021181

Type: Ionized
Formula: C₂₂H₂₈N₃O+

SMILES:

o1c(c(nc1CNCC[NH+](CC)CC)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C22H27N3O/c1-3-25(4-2)16-15-23-17-20-24-21(18-11-7-5-8-12-18)22(26-20)19-13-9-6-10-14-19/h5-14,23H,3-4,15-17H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8901 kcal/mol

Physical Properties
Molecular Weight: 350.486 g/mol	logS: -5.09001	SlogP: 3.2893	Reactive groups: 0

Topological Properties
Globularity: 0.0384706	Sterimol/B1: 3.41964	Sterimol/B2: 3.77874	Sterimol/B3: 3.9765
Sterimol/B4: 8.41843	Sterimol/L: 18.1535

Surface and Volume Properties
Accessible surface: 697.535	Positive charged surface: 481.188	Negative charged surface: 216.347	Volume: 379
Hydrophobic surface: 594.257	Hydrophilic surface: 103.278

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

search links for this molecule:

Parent related molecule:

MMs03021180
PUBCHEM-ZINC03609117