MMsINC Database Search


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MMsINC code: MMs02341815

Type: Ionized
Formula: C₁₉H₂₂NO₂+

SMILES:

O(Cc1ccccc1C[NH+](C)C)C(=O)\C=C\c1ccccc1

InChI:

InChI=1/C19H21NO2/c1-20(2)14-17-10-6-7-11-18(17)15-22-19(21)13-12-16-8-4-3-5-9-16/h3-13H,14-15H2,1-2H3/p+1/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9061 kcal/mol

Physical Properties
Molecular Weight: 296.39 g/mol	logS: -3.88739	SlogP: 2.6205	Reactive groups: 0

Topological Properties
Globularity: 0.0571961	Sterimol/B1: 2.04539	Sterimol/B2: 3.74396	Sterimol/B3: 3.88027
Sterimol/B4: 8.85667	Sterimol/L: 17.3639

Surface and Volume Properties
Accessible surface: 602.601	Positive charged surface: 393.427	Negative charged surface: 209.174	Volume: 319.5
Hydrophobic surface: 508.003	Hydrophilic surface: 94.598

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:

MMs02341814
NCID-ZINC01716132