MMsINC Database Search


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MMsINC code: MMs01390900

Type: Tautomer
Formula: C₁₇H₂₂N₃+

SMILES:

[n+]1(ccccc1N1CCN(CC1)Cc1ccccc1)C

InChI:

InChI=1/C17H22N3/c1-18-10-6-5-9-17(18)20-13-11-19(12-14-20)15-16-7-3-2-4-8-16/h2-10H,11-15H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.497 kcal/mol

Physical Properties
Molecular Weight: 268.384 g/mol	logS: -2.04966	SlogP: 2.4589	Reactive groups: 0

Topological Properties
Globularity: 0.121566	Sterimol/B1: 2.10607	Sterimol/B2: 3.37783	Sterimol/B3: 5.00697
Sterimol/B4: 6.56874	Sterimol/L: 15.4358

Surface and Volume Properties
Accessible surface: 523.498	Positive charged surface: 394.871	Negative charged surface: 128.627	Volume: 286.125
Hydrophobic surface: 468.637	Hydrophilic surface: 54.861

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs01390899
ENAMINE-ZINC03353163