MMsINC Database Search


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MMsINC code: MMs00691208

Type: Ionized
Formula: C₂₀H₂₇N₂O+

SMILES:

O(C)c1cc(C)c(cc1C)C[NH+]1CCN(CC1)c1ccccc1

InChI:

InChI=1/C20H26N2O/c1-16-14-20(23-3)17(2)13-18(16)15-21-9-11-22(12-10-21)19-7-5-4-6-8-19/h4-8,13-14H,9-12,15H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.454 kcal/mol

Physical Properties
Molecular Weight: 311.449 g/mol	logS: -3.7873	SlogP: 2.48354	Reactive groups: 0

Topological Properties
Globularity: 0.056755	Sterimol/B1: 2.10249	Sterimol/B2: 3.25421	Sterimol/B3: 4.29867
Sterimol/B4: 7.5893	Sterimol/L: 18.6585

Surface and Volume Properties
Accessible surface: 601.967	Positive charged surface: 449.167	Negative charged surface: 152.8	Volume: 339.75
Hydrophobic surface: 570.405	Hydrophilic surface: 31.562

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

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:

MMs00691207
CHEMBRIDGE-ZINC01227423