MMsINC Database Search


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MMsINC code: MMs02672475

Type: Neutral
Formula: C₁₄H₁₈N₂O₂+2

SMILES:

O([n+]1ccc(cc1)-c1cc[n+](OCC)cc1)CC

InChI:

InChI=1/C14H18N2O2/c1-3-17-15-9-5-13(6-10-15)14-7-11-16(12-8-14)18-4-2/h5-12H,3-4H2,1-2H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.405 kcal/mol

Physical Properties
Molecular Weight: 246.31 g/mol	logS: -1.9542	SlogP: 0.8256	Reactive groups: 0

Topological Properties
Globularity: 0.00818659	Sterimol/B1: 2.37539	Sterimol/B2: 2.37756	Sterimol/B3: 4.0854
Sterimol/B4: 4.13399	Sterimol/L: 18.3842

Surface and Volume Properties
Accessible surface: 508.404	Positive charged surface: 369.361	Negative charged surface: 127.972	Volume: 254.125
Hydrophobic surface: 390.305	Hydrophilic surface: 118.099

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.