MMsINC Database Search


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MMsINC code: MMs02125342

Type: Ionized
Formula: C₁₆H₂₁N₂O₂+

SMILES:

O(C(=O)c1c2c([nH]c1)cccc2)CC[NH+]1CCCCC1

InChI:

InChI=1/C16H20N2O2/c19-16(20-11-10-18-8-4-1-5-9-18)14-12-17-15-7-3-2-6-13(14)15/h2-3,6-7,12,17H,1,4-5,8-11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9734 kcal/mol

Physical Properties
Molecular Weight: 273.356 g/mol	logS: -2.68416	SlogP: 1.3935	Reactive groups: 0

Topological Properties
Globularity: 0.0918652	Sterimol/B1: 3.43252	Sterimol/B2: 4.02984	Sterimol/B3: 4.46414
Sterimol/B4: 4.66357	Sterimol/L: 15.3694

Surface and Volume Properties
Accessible surface: 521.901	Positive charged surface: 370.792	Negative charged surface: 145.051	Volume: 280.75
Hydrophobic surface: 428.41	Hydrophilic surface: 93.491

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

MMs02125341
LOPAC-ZINC00014457