MMsINC Database Search


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MMsINC code: MMs02636182

Type: Ionized
Formula: C₁₂H₁₉N₂O₂+

SMILES:

O=[N+]([O-])c1cc(ccc1)C[NH2+]C(CC)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9005 kcal/mol

Physical Properties
Molecular Weight: 223.296 g/mol	logS: -2.94918	SlogP: 2.1132	Reactive groups: 0

Topological Properties
Globularity: 0.0969518	Sterimol/B1: 2.76539	Sterimol/B2: 2.92212	Sterimol/B3: 3.87181
Sterimol/B4: 6.06799	Sterimol/L: 13.7648

Surface and Volume Properties
Accessible surface: 469.45	Positive charged surface: 284.455	Negative charged surface: 184.995	Volume: 233.625
Hydrophobic surface: 331.157	Hydrophilic surface: 138.293

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

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Parent related molecule:

MMs02636181
PUBCHEM-ZINC00169417