MMsINC Database Search


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MMsINC code: MMs01779215

Type: Ionized
Formula: C₁₆H₁₈NO₂+

SMILES:

O1CCOc2c1cc(cc2)CC([NH3+])c1ccccc1

InChI:

InChI=1/C16H17NO2/c17-14(13-4-2-1-3-5-13)10-12-6-7-15-16(11-12)19-9-8-18-15/h1-7,11,14H,8-10,17H2/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3218 kcal/mol

Physical Properties
Molecular Weight: 256.325 g/mol	logS: -3.10438	SlogP: 2.07897	Reactive groups: 0

Topological Properties
Globularity: 0.0526609	Sterimol/B1: 2.89485	Sterimol/B2: 3.42547	Sterimol/B3: 3.92979
Sterimol/B4: 4.62537	Sterimol/L: 16.4972

Surface and Volume Properties
Accessible surface: 503.802	Positive charged surface: 351.202	Negative charged surface: 152.6	Volume: 261.875
Hydrophobic surface: 430.456	Hydrophilic surface: 73.346

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01779214
IBS-ZINC01867791