MMsINC Database Search


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MMsINC code: MMs02263076

Type: Ionized
Formula: C₁₆H₂₀NO₂+

SMILES:

Oc1ccc(cc1C([NH2+]CCO)c1ccccc1)C

InChI:

InChI=1/C16H19NO2/c1-12-7-8-15(19)14(11-12)16(17-9-10-18)13-5-3-2-4-6-13/h2-8,11,16-19H,9-10H2,1H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9304 kcal/mol

Physical Properties
Molecular Weight: 258.341 g/mol	logS: -2.77832	SlogP: 1.44122	Reactive groups: 0

Topological Properties
Globularity: 0.337602	Sterimol/B1: 3.03931	Sterimol/B2: 3.99924	Sterimol/B3: 5.91965
Sterimol/B4: 6.80842	Sterimol/L: 11.7912

Surface and Volume Properties
Accessible surface: 510.558	Positive charged surface: 354.149	Negative charged surface: 156.409	Volume: 272.75
Hydrophobic surface: 417.159	Hydrophilic surface: 93.399

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02263075
NCID-ZINC01612835