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MMsINC code: MMs02842055

Type: Ionized
Formula: C₂₀H₂₆NO+

SMILES:

O(CC[NH+](C)C)C1C=CC2=C(CCC=C2)Cc2c1cccc2

InChI:

InChI=1/C20H25NO/c1-21(2)13-14-22-20-12-11-16-7-3-4-8-17(16)15-18-9-5-6-10-19(18)20/h3,5-7,9-12,20H,4,8,13-15H2,1-2H3/p+1/b12-11+/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8748 kcal/mol

Physical Properties
Molecular Weight: 296.434 g/mol	logS: -3.94812	SlogP: 2.74317	Reactive groups: 0

Topological Properties
Globularity: 0.129069	Sterimol/B1: 3.42678	Sterimol/B2: 3.5492	Sterimol/B3: 4.39048
Sterimol/B4: 8.54452	Sterimol/L: 14.2899

Surface and Volume Properties
Accessible surface: 565.152	Positive charged surface: 440.886	Negative charged surface: 120.022	Volume: 327.25
Hydrophobic surface: 494.814	Hydrophilic surface: 70.338

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:

MMs02842054
PUBCHEM-ZINC01999710