MMsINC Database Search


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MMsINC code: MMs02316800

Type: Neutral
Formula: C₁₉H₂₈N₃+

SMILES:

[NH+](CC)(CC)C1CCC(Nc2c3ncccc3ccc2)CC1

InChI:

InChI=1/C19H27N3/c1-3-22(4-2)17-12-10-16(11-13-17)21-18-9-5-7-15-8-6-14-20-19(15)18/h5-9,14,16-17,21H,3-4,10-13H2,1-2H3/p+1/t16-,17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9586 kcal/mol

Physical Properties
Molecular Weight: 298.454 g/mol	logS: -3.25372	SlogP: 2.8826	Reactive groups: 0

Topological Properties
Globularity: 0.155968	Sterimol/B1: 2.3538	Sterimol/B2: 4.73594	Sterimol/B3: 5.7862
Sterimol/B4: 5.83816	Sterimol/L: 14.3913

Surface and Volume Properties
Accessible surface: 556.064	Positive charged surface: 406.496	Negative charged surface: 144.038	Volume: 329.25
Hydrophobic surface: 492.094	Hydrophilic surface: 63.97

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

Ions/Tautomers related molecules

MMs02316801
NCID-ZINC01683231