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MMsINC code: MMs01891472

Type: Ionized
Formula: C₂₂H₂₇N₂O+

SMILES:

O=C(N1CCc2c(C1)cccc2)C1CCC[NH+](C1)Cc1ccccc1

InChI:

InChI=1/C22H26N2O/c25-22(24-14-12-19-9-4-5-10-20(19)17-24)21-11-6-13-23(16-21)15-18-7-2-1-3-8-18/h1-5,7-10,21H,6,11-17H2/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1991 kcal/mol

Physical Properties
Molecular Weight: 335.471 g/mol	logS: -3.55915	SlogP: 2.59917	Reactive groups: 0

Topological Properties
Globularity: 0.0698485	Sterimol/B1: 3.39787	Sterimol/B2: 3.75681	Sterimol/B3: 4.57039
Sterimol/B4: 5.97649	Sterimol/L: 18.4537

Surface and Volume Properties
Accessible surface: 620.307	Positive charged surface: 425.213	Negative charged surface: 195.094	Volume: 356.5
Hydrophobic surface: 576.336	Hydrophilic surface: 43.971

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs01891471
IBS-ZINC04746156