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MMsINC code: MMs01931171

Type: Ionized
Formula: C₂₃H₃₀N₃O₂+

SMILES:

O(CCCn1c2c(nc1C[NH+]1CCCCC1)cccc2)c1ccccc1OC

InChI:

InChI=1/C23H29N3O2/c1-27-21-12-5-6-13-22(21)28-17-9-16-26-20-11-4-3-10-19(20)24-23(26)18-25-14-7-2-8-15-25/h3-6,10-13H,2,7-9,14-18H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6011 kcal/mol

Physical Properties
Molecular Weight: 380.512 g/mol	logS: -4.22849	SlogP: 3.6156	Reactive groups: 0

Topological Properties
Globularity: 0.0397145	Sterimol/B1: 2.09982	Sterimol/B2: 3.30214	Sterimol/B3: 3.35999
Sterimol/B4: 11.3607	Sterimol/L: 18.2146

Surface and Volume Properties
Accessible surface: 716.698	Positive charged surface: 535.544	Negative charged surface: 181.153	Volume: 394.25
Hydrophobic surface: 675.751	Hydrophilic surface: 40.947

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs01931170
IBS-ZINC05209364