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MMsINC code: MMs02846407

Type: Ionized
Formula: C₂₁H₂₅N₂O+

SMILES:

O=C1N(c2c(cccc2)C1c1ccccc1)CC[NH+]1CCCCC1

InChI:

InChI=1/C21H24N2O/c24-21-20(17-9-3-1-4-10-17)18-11-5-6-12-19(18)23(21)16-15-22-13-7-2-8-14-22/h1,3-6,9-12,20H,2,7-8,13-16H2/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3502 kcal/mol

Physical Properties
Molecular Weight: 321.444 g/mol	logS: -3.93496	SlogP: 2.2339	Reactive groups: 0

Topological Properties
Globularity: 0.0858968	Sterimol/B1: 2.29054	Sterimol/B2: 3.151	Sterimol/B3: 4.66016
Sterimol/B4: 9.15521	Sterimol/L: 15.8626

Surface and Volume Properties
Accessible surface: 603.662	Positive charged surface: 412.441	Negative charged surface: 191.221	Volume: 337.875
Hydrophobic surface: 550.63	Hydrophilic surface: 53.032

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

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Parent related molecule:

MMs02846406
PUBCHEM-ZINC02006285