MMsINC Database Search


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MMsINC code: MMs02245238

Type: Neutral
Formula: C₁₂H₁₄N₂O+2

SMILES:

O(c1ccc[n+](c1)C)c1ccc[n+](c1)C

InChI:

InChI=1/C12H14N2O/c1-13-7-3-5-11(9-13)15-12-6-4-8-14(2)10-12/h3-10H,1-2H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.465 kcal/mol

Physical Properties
Molecular Weight: 202.257 g/mol	logS: -0.39055	SlogP: 1.8463	Reactive groups: 0

Topological Properties
Globularity: 0.0907115	Sterimol/B1: 2.18345	Sterimol/B2: 2.45268	Sterimol/B3: 4.39893
Sterimol/B4: 6.16048	Sterimol/L: 13.0055

Surface and Volume Properties
Accessible surface: 429.032	Positive charged surface: 357.878	Negative charged surface: 71.1535	Volume: 210.5
Hydrophobic surface: 326.196	Hydrophilic surface: 102.836

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