MMsINC Database Search


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MMsINC code: MMs00776766

Type: Ionized
Formula: C₁₃H₁₉N₂O₂+

SMILES:

O=[N+]([O-])c1ccccc1C[NH2+]C1CCCCC1

InChI:

InChI=1/C13H18N2O2/c16-15(17)13-9-5-4-6-11(13)10-14-12-7-2-1-3-8-12/h4-6,9,12,14H,1-3,7-8,10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0395 kcal/mol

Physical Properties
Molecular Weight: 235.307 g/mol	logS: -3.36236	SlogP: 2.2573	Reactive groups: 0

Topological Properties
Globularity: 0.0949539	Sterimol/B1: 2.42536	Sterimol/B2: 3.14355	Sterimol/B3: 3.59403
Sterimol/B4: 6.3835	Sterimol/L: 14.4748

Surface and Volume Properties
Accessible surface: 457.721	Positive charged surface: 300.178	Negative charged surface: 157.543	Volume: 236.25
Hydrophobic surface: 379.881	Hydrophilic surface: 77.84

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:

MMs00776765
CHEMBRIDGE-ZINC04685560