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MMsINC code: MMs01945658

Type: Ionized
Formula: C₂₃H₂₅N₂O+

SMILES:

O=C(Nc1ccc(cc1)C[NH+]1CCCCC1)c1c2c(ccc1)cccc2

InChI:

InChI=1/C23H24N2O/c26-23(22-10-6-8-19-7-2-3-9-21(19)22)24-20-13-11-18(12-14-20)17-25-15-4-1-5-16-25/h2-3,6-14H,1,4-5,15-17H2,(H,24,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.627 kcal/mol

Physical Properties
Molecular Weight: 345.466 g/mol	logS: -5.83396	SlogP: 3.9273	Reactive groups: 0

Topological Properties
Globularity: 0.0389872	Sterimol/B1: 3.20926	Sterimol/B2: 3.42919	Sterimol/B3: 4.29206
Sterimol/B4: 6.92408	Sterimol/L: 19.3451

Surface and Volume Properties
Accessible surface: 646.049	Positive charged surface: 420.662	Negative charged surface: 214.276	Volume: 362.25
Hydrophobic surface: 594.675	Hydrophilic surface: 51.374

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

MMs01945657
IBS-ZINC05399851