MMsINC Database Search


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MMsINC code: MMs01673762

Type: Ionized
Formula: C₁₉H₂₂NO₂+

SMILES:

O(CC#C)c1ccccc1C[NH2+]CCc1ccc(OC)cc1

InChI:

InChI=1/C19H21NO2/c1-3-14-22-19-7-5-4-6-17(19)15-20-13-12-16-8-10-18(21-2)11-9-16/h1,4-11,20H,12-15H2,2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6927 kcal/mol

Physical Properties
Molecular Weight: 296.39 g/mol	logS: -3.94977	SlogP: 2.27968	Reactive groups: 0

Topological Properties
Globularity: 0.0320651	Sterimol/B1: 3.04795	Sterimol/B2: 3.46907	Sterimol/B3: 4.08312
Sterimol/B4: 6.97901	Sterimol/L: 18.7433

Surface and Volume Properties
Accessible surface: 593.753	Positive charged surface: 388.598	Negative charged surface: 205.155	Volume: 320
Hydrophobic surface: 536.049	Hydrophilic surface: 57.704

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs01673761
ENAMINE-ZINC06558945