MMsINC Database Search


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MMsINC code: MMs02289137

Type: Ionized
Formula: C₁₅H₂₂NO₂-

SMILES:

O=C([O-])c1ccc(N(CCCC)CCCC)cc1

InChI:

InChI=1/C15H23NO2/c1-3-5-11-16(12-6-4-2)14-9-7-13(8-10-14)15(17)18/h7-10H,3-6,11-12H2,1-2H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7868 kcal/mol

Physical Properties
Molecular Weight: 248.346 g/mol	logS: -3.63054	SlogP: 2.4567	Reactive groups: 0

Topological Properties
Globularity: 0.0904006	Sterimol/B1: 2.21454	Sterimol/B2: 2.55856	Sterimol/B3: 3.61691
Sterimol/B4: 10.2381	Sterimol/L: 13.5533

Surface and Volume Properties
Accessible surface: 522.887	Positive charged surface: 342.478	Negative charged surface: 180.409	Volume: 268.25
Hydrophobic surface: 382.61	Hydrophilic surface: 140.277

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

MMs02289136
NCID-ZINC01649099