MMsINC Database Search


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MMsINC code: MMs03441361

Type: Ionized
Formula: C₁₇H₂₂NO₂+

SMILES:

O(Cc1ccccc1)c1cc(ccc1)C[NH2+]CC(O)C

InChI:

InChI=1/C17H21NO2/c1-14(19)11-18-12-16-8-5-9-17(10-16)20-13-15-6-3-2-4-7-15/h2-10,14,18-19H,11-13H2,1H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6903 kcal/mol

Physical Properties
Molecular Weight: 272.368 g/mol	logS: -3.04394	SlogP: 2.2426	Reactive groups: 0

Topological Properties
Globularity: 0.0570889	Sterimol/B1: 2.50329	Sterimol/B2: 3.64034	Sterimol/B3: 3.78654
Sterimol/B4: 7.60933	Sterimol/L: 17.4233

Surface and Volume Properties
Accessible surface: 577.065	Positive charged surface: 391.48	Negative charged surface: 185.585	Volume: 290.75
Hydrophobic surface: 481.702	Hydrophilic surface: 95.363

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs03441360
PUBCHEM-ZINC05911933