MMsINC Database Search


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MMsINC code: MMs00820806

Type: Ionized
Formula: C₁₆H₁₉N₂O₂+

SMILES:

O=[N+]([O-])c1cc(ccc1)C[NH+](Cc1ccccc1)CC

InChI:

InChI=1/C16H18N2O2/c1-2-17(12-14-7-4-3-5-8-14)13-15-9-6-10-16(11-15)18(19)20/h3-11H,2,12-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7311 kcal/mol

Physical Properties
Molecular Weight: 271.34 g/mol	logS: -4.11728	SlogP: 2.7326	Reactive groups: 0

Topological Properties
Globularity: 0.243947	Sterimol/B1: 2.27574	Sterimol/B2: 3.27725	Sterimol/B3: 5.81871
Sterimol/B4: 7.70523	Sterimol/L: 13.9053

Surface and Volume Properties
Accessible surface: 520.055	Positive charged surface: 288.366	Negative charged surface: 231.69	Volume: 280.5
Hydrophobic surface: 403.513	Hydrophilic surface: 116.542

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

search links for this molecule:

Parent related molecule:

MMs00820805
CHEMBRIDGE-ZINC04988693