MMsINC Database Search


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MMsINC code: MMs00272080

Type: Ionized
Formula: C₁₆H₂₀NO₂+

SMILES:

O1CC[NH+](CC1)CCOc1cc2c(cc1)cccc2

InChI:

InChI=1/C16H19NO2/c1-2-4-15-13-16(6-5-14(15)3-1)19-12-9-17-7-10-18-11-8-17/h1-6,13H,7-12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8886 kcal/mol

Physical Properties
Molecular Weight: 258.341 g/mol	logS: -3.47812	SlogP: 1.1337	Reactive groups: 0

Topological Properties
Globularity: 0.0804286	Sterimol/B1: 3.50275	Sterimol/B2: 3.75511	Sterimol/B3: 4.00361
Sterimol/B4: 5.18017	Sterimol/L: 15.0557

Surface and Volume Properties
Accessible surface: 515.267	Positive charged surface: 372.888	Negative charged surface: 131.801	Volume: 270.875
Hydrophobic surface: 478.851	Hydrophilic surface: 36.416

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

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Parent related molecule:

MMs00272079
ASINEX-ZINC02470182