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MMsINC code: MMs03466043

Type: Ionized
Formula: C₂₁H₂₂NO+

SMILES:

O1C2C1c1c(cccc1)C(c1c2cccc1)=C1CC[NH+](CC1)C

InChI:

InChI=1/C21H21NO/c1-22-12-10-14(11-13-22)19-15-6-2-4-8-17(15)20-21(23-20)18-9-5-3-7-16(18)19/h2-9,20-21H,10-13H2,1H3/p+1/t20-,21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5234 kcal/mol

Physical Properties
Molecular Weight: 304.413 g/mol	logS: -3.82496	SlogP: 2.93129	Reactive groups: 1

Topological Properties
Globularity: 0.317369	Sterimol/B1: 3.63925	Sterimol/B2: 4.92252	Sterimol/B3: 6.03021
Sterimol/B4: 6.03794	Sterimol/L: 11.6274

Surface and Volume Properties
Accessible surface: 534.045	Positive charged surface: 393.77	Negative charged surface: 140.275	Volume: 317.5
Hydrophobic surface: 479.843	Hydrophilic surface: 54.202

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs03466042
PUBCHEM-ZINC05966231