MMsINC Database Search


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MMsINC code: MMs00719614

Type: Ionized
Formula: C₁₂H₁₉N₂O₃+

SMILES:

O(CCCC[NH+](C)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C12H18N2O3/c1-13(2)9-3-4-10-17-12-7-5-11(6-8-12)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)=51.7858 kcal/mol

Physical Properties
Molecular Weight: 239.295 g/mol	logS: -2.50253	SlogP: 0.8983	Reactive groups: 0

Topological Properties
Globularity: 0.0235803	Sterimol/B1: 2.43735	Sterimol/B2: 2.44768	Sterimol/B3: 3.60364
Sterimol/B4: 5.25218	Sterimol/L: 17.6789

Surface and Volume Properties
Accessible surface: 500.187	Positive charged surface: 348.415	Negative charged surface: 151.772	Volume: 242.125
Hydrophobic surface: 356.01	Hydrophilic surface: 144.177

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs00719613
CHEMBRIDGE-ZINC02822989