MMsINC Database Search


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MMsINC code: MMs02306136

Type: Ionized
Formula: C₂₀H₂₄N₃+

SMILES:

[NH+](CCN(Cc1ccccc1)c1nc2c(cc1)cccc2)(C)C

InChI:

InChI=1/C20H23N3/c1-22(2)14-15-23(16-17-8-4-3-5-9-17)20-13-12-18-10-6-7-11-19(18)21-20/h3-13H,14-16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9048 kcal/mol

Physical Properties
Molecular Weight: 306.433 g/mol	logS: -3.85349	SlogP: 2.6523	Reactive groups: 0

Topological Properties
Globularity: 0.0950519	Sterimol/B1: 3.09308	Sterimol/B2: 3.64721	Sterimol/B3: 4.36392
Sterimol/B4: 8.68041	Sterimol/L: 15.194

Surface and Volume Properties
Accessible surface: 597.431	Positive charged surface: 410.071	Negative charged surface: 181.79	Volume: 333.875
Hydrophobic surface: 523.406	Hydrophilic surface: 74.025

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

Parent related molecule:

MMs02306134
NCID-ZINC01670038