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MMsINC code: MMs02847463

Type: Ionized
Formula: C₂₂H₃₀NO+

SMILES:

OC(C[NH+](CCc1ccccc1)C1CCCCC1)c1ccccc1

InChI:

InChI=1/C22H29NO/c24-22(20-12-6-2-7-13-20)18-23(21-14-8-3-9-15-21)17-16-19-10-4-1-5-11-19/h1-2,4-7,10-13,21-22,24H,3,8-9,14-18H2/p+1/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9321 kcal/mol

Physical Properties
Molecular Weight: 324.488 g/mol	logS: -4.32991	SlogP: 3.27577	Reactive groups: 0

Topological Properties
Globularity: 0.113073	Sterimol/B1: 2.53353	Sterimol/B2: 3.30443	Sterimol/B3: 4.04911
Sterimol/B4: 10.7462	Sterimol/L: 15.7396

Surface and Volume Properties
Accessible surface: 636.246	Positive charged surface: 429.368	Negative charged surface: 206.878	Volume: 361.25
Hydrophobic surface: 599.012	Hydrophilic surface: 37.234

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs02847462
PUBCHEM-ZINC02008109