MMsINC Database Search


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MMsINC code: MMs00274220

Type: Ionized
Formula: C₁₆H₂₀NO₂+

SMILES:

Oc1ccc(cc1)C([NH2+]CCCO)c1ccccc1

InChI:

InChI=1/C16H19NO2/c18-12-4-11-17-16(13-5-2-1-3-6-13)14-7-9-15(19)10-8-14/h1-3,5-10,16-19H,4,11-12H2/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.485 kcal/mol

Physical Properties
Molecular Weight: 258.341 g/mol	logS: -2.50617	SlogP: 1.5229	Reactive groups: 0

Topological Properties
Globularity: 0.168752	Sterimol/B1: 2.52496	Sterimol/B2: 3.48488	Sterimol/B3: 4.44574
Sterimol/B4: 8.39597	Sterimol/L: 14.6222

Surface and Volume Properties
Accessible surface: 523.744	Positive charged surface: 343.008	Negative charged surface: 180.736	Volume: 272.5
Hydrophobic surface: 407.082	Hydrophilic surface: 116.662

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:

MMs00274219
ASINEX-ZINC02511864