MMsINC Database Search


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MMsINC code: MMs02221778

Type: Neutral
Formula: C₁₂H₁₇N₂O₂+

SMILES:

O=[N+]([O-])c1ccccc1C[N+]1(CCCC1)C

InChI:

InChI=1/C12H17N2O2/c1-14(8-4-5-9-14)10-11-6-2-3-7-12(11)13(15)16/h2-3,6-7H,4-5,8-10H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.833 kcal/mol

Physical Properties
Molecular Weight: 221.28 g/mol	logS: -2.46856	SlogP: 2.6016	Reactive groups: 0

Topological Properties
Globularity: 0.170384	Sterimol/B1: 2.32792	Sterimol/B2: 3.87464	Sterimol/B3: 5.40728
Sterimol/B4: 5.43789	Sterimol/L: 11.7316

Surface and Volume Properties
Accessible surface: 410.843	Positive charged surface: 266.142	Negative charged surface: 144.702	Volume: 214.125
Hydrophobic surface: 314.77	Hydrophilic surface: 96.073

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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Ions/Tautomers related molecules: no related molecules available.