MMsINC Database Search


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MMsINC code: MMs00465547

Type: Neutral
Formula: C₁₄H₁₈N₂O₂+2

SMILES:

Oc1ccccc1C([NH3+])C([NH3+])c1ccccc1O

InChI:

InChI=1/C14H16N2O2/c15-13(9-5-1-3-7-11(9)17)14(16)10-6-2-4-8-12(10)18/h1-8,13-14,17-18H,15-16H2/p+2/t13-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.609 kcal/mol

Physical Properties
Molecular Weight: 246.31 g/mol	logS: -1.73638	SlogP: 0.555	Reactive groups: 0

Topological Properties
Globularity: 0.0810726	Sterimol/B1: 2.62609	Sterimol/B2: 2.78146	Sterimol/B3: 3.44762
Sterimol/B4: 5.44592	Sterimol/L: 14.4522

Surface and Volume Properties
Accessible surface: 462.279	Positive charged surface: 321.712	Negative charged surface: 140.567	Volume: 248.375
Hydrophobic surface: 312.258	Hydrophilic surface: 150.021

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

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.