MMsINC Database Search


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MMsINC code: MMs02445071

Type: Ionized
Formula: C₁₉H₂₂NO₂+

SMILES:

o1c2c(cc(cc2)C(=O)CC[NH+](CC)CC)c2c1cccc2

InChI:

InChI=1/C19H21NO2/c1-3-20(4-2)12-11-17(21)14-9-10-19-16(13-14)15-7-5-6-8-18(15)22-19/h5-10,13H,3-4,11-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7021 kcal/mol

Physical Properties
Molecular Weight: 296.39 g/mol	logS: -5.39164	SlogP: 3.0835	Reactive groups: 0

Topological Properties
Globularity: 0.0398769	Sterimol/B1: 2.64044	Sterimol/B2: 2.77326	Sterimol/B3: 4.52701
Sterimol/B4: 5.72657	Sterimol/L: 17.9649

Surface and Volume Properties
Accessible surface: 583.234	Positive charged surface: 371.492	Negative charged surface: 200.284	Volume: 310.75
Hydrophobic surface: 481.221	Hydrophilic surface: 102.013

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:

MMs02445070
NCID-ZINC05159832