MMsINC Database Search


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MMsINC code: MMs02259919

Type: Neutral
Formula: C₁₂H₂₀N₂O₂

SMILES:

[O-][N+](Cc1ccccc1C[N+]([O-])(C)C)(C)C

InChI:

InChI=1/C12H20N2O2/c1-13(2,15)9-11-7-5-6-8-12(11)10-14(3,4)16/h5-8H,9-10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.81 kcal/mol

Physical Properties
Molecular Weight: 224.304 g/mol	logS: -1.79436	SlogP: 2.3678	Reactive groups: 0

Topological Properties
Globularity: 0.151988	Sterimol/B1: 2.02932	Sterimol/B2: 3.26475	Sterimol/B3: 3.61425
Sterimol/B4: 7.80029	Sterimol/L: 11.5137

Surface and Volume Properties
Accessible surface: 433.206	Positive charged surface: 334.876	Negative charged surface: 98.3296	Volume: 233.375
Hydrophobic surface: 381.66	Hydrophilic surface: 51.546

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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.