MMsINC Database Search


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MMsINC code: MMs00710700

Type: Ionized
Formula: C₁₂H₁₉N₂O₂+

SMILES:

O=[N+]([O-])c1ccccc1C[NH+](CCCC)C

InChI:

InChI=1/C12H18N2O2/c1-3-4-9-13(2)10-11-7-5-6-8-12(11)14(15)16/h5-8H,3-4,9-10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1735 kcal/mol

Physical Properties
Molecular Weight: 223.296 g/mol	logS: -3.06637	SlogP: 1.676	Reactive groups: 0

Topological Properties
Globularity: 0.0732291	Sterimol/B1: 3.07465	Sterimol/B2: 3.67939	Sterimol/B3: 4.42412
Sterimol/B4: 4.52278	Sterimol/L: 15.0059

Surface and Volume Properties
Accessible surface: 463.791	Positive charged surface: 306.824	Negative charged surface: 156.966	Volume: 233.875
Hydrophobic surface: 354.444	Hydrophilic surface: 109.347

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:

MMs00710699
CHEMBRIDGE-ZINC02489825