MMsINC Database Search


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MMsINC code: MMs02286952

Type: Ionized
Formula: C₁₈H₂₄NO+

SMILES:

O(CC[NH+](CC)CC)c1ccccc1-c1ccccc1

InChI:

InChI=1/C18H23NO/c1-3-19(4-2)14-15-20-18-13-9-8-12-17(18)16-10-6-5-7-11-16/h5-13H,3-4,14-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0273 kcal/mol

Physical Properties
Molecular Weight: 270.396 g/mol	logS: -4.38956	SlogP: 2.6571	Reactive groups: 0

Topological Properties
Globularity: 0.223243	Sterimol/B1: 2.56017	Sterimol/B2: 2.87423	Sterimol/B3: 5.69516
Sterimol/B4: 7.48124	Sterimol/L: 13.1791

Surface and Volume Properties
Accessible surface: 507.725	Positive charged surface: 355.671	Negative charged surface: 149.898	Volume: 303.875
Hydrophobic surface: 456.456	Hydrophilic surface: 51.269

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:

MMs02286951
NCID-ZINC01646315