MMsINC Database Search


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MMsINC code: MMs02302148

Type: Ionized
Formula: C₁₉H₂₄NO₂+

SMILES:

O1CC[NH+](CC1)C(C(O)(C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H23NO2/c1-19(21,17-10-6-3-7-11-17)18(16-8-4-2-5-9-16)20-12-14-22-15-13-20/h2-11,18,21H,12-15H2,1H3/p+1/t18-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.598 kcal/mol

Physical Properties
Molecular Weight: 298.406 g/mol	logS: -3.41599	SlogP: 1.9575	Reactive groups: 0

Topological Properties
Globularity: 0.226958	Sterimol/B1: 2.07555	Sterimol/B2: 2.94921	Sterimol/B3: 5.07675
Sterimol/B4: 8.36065	Sterimol/L: 14.2905

Surface and Volume Properties
Accessible surface: 528.113	Positive charged surface: 371.96	Negative charged surface: 156.153	Volume: 315.25
Hydrophobic surface: 470.544	Hydrophilic surface: 57.569

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02302147
NCID-ZINC01666016