MMsINC Database Search


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MMsINC code: MMs03907578

Type: Neutral
Formula: C₁₆H₁₈N₃O+

SMILES:

Oc1ccccc1CNc1[n+](c2c([nH]1)cccc2)CC

InChI:

InChI=1/C16H17N3O/c1-2-19-14-9-5-4-8-13(14)18-16(19)17-11-12-7-3-6-10-15(12)20/h3-10H,2,11H2,1H3,(H2,17,18,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.2391 kcal/mol

Physical Properties
Molecular Weight: 268.34 g/mol	logS: -3.80556	SlogP: 3.3258	Reactive groups: 0

Topological Properties
Globularity: 0.0823345	Sterimol/B1: 2.51224	Sterimol/B2: 3.67799	Sterimol/B3: 4.11607
Sterimol/B4: 7.45045	Sterimol/L: 15.8289

Surface and Volume Properties
Accessible surface: 516.808	Positive charged surface: 337.625	Negative charged surface: 179.184	Volume: 271.125
Hydrophobic surface: 397.227	Hydrophilic surface: 119.581

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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.