MMsINC Database Search


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MMsINC code: MMs02826449

Type: Ionized
Formula: C₁₉H₂₂NO₂+

SMILES:

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

InChI:

InChI=1/C19H21NO2/c1-20(2)15-18(17-11-7-4-8-12-17)22-19(21)14-13-16-9-5-3-6-10-16/h3-14,18H,15H2,1-2H3/p+1/b14-13+/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0326 kcal/mol

Physical Properties
Molecular Weight: 296.39 g/mol	logS: -3.91383	SlogP: 2.2243	Reactive groups: 0

Topological Properties
Globularity: 0.0821914	Sterimol/B1: 2.13905	Sterimol/B2: 2.45971	Sterimol/B3: 5.077
Sterimol/B4: 9.17927	Sterimol/L: 16.1861

Surface and Volume Properties
Accessible surface: 599.495	Positive charged surface: 393.668	Negative charged surface: 205.827	Volume: 317.375
Hydrophobic surface: 534.821	Hydrophilic surface: 64.674

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02826448
PUBCHEM-ZINC01852522