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MMsINC code: MMs01778514

Type: Ionized
Formula: C₂₂H₂₈NO+

SMILES:

O=C(CCCCC[NH+]1CC(CC1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H27NO/c24-22(20-12-6-2-7-13-20)14-8-3-9-16-23-17-15-21(18-23)19-10-4-1-5-11-19/h1-2,4-7,10-13,21H,3,8-9,14-18H2/p+1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0712 kcal/mol

Physical Properties
Molecular Weight: 322.472 g/mol	logS: -4.10506	SlogP: 3.5021	Reactive groups: 0

Topological Properties
Globularity: 0.0228855	Sterimol/B1: 2.89678	Sterimol/B2: 3.69622	Sterimol/B3: 4.09842
Sterimol/B4: 4.30063	Sterimol/L: 22.8974

Surface and Volume Properties
Accessible surface: 663.562	Positive charged surface: 454.509	Negative charged surface: 209.053	Volume: 355.625
Hydrophobic surface: 606.163	Hydrophilic surface: 57.399

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:

MMs01778513
IBS-ZINC01836373