MMsINC Database Search


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MMsINC code: MMs02641280

Type: Ionized
Formula: C₁₈H₂₁N₄+

SMILES:

[NH+](CCNc1cc(nc2c1cccc2)-c1cccnc1)(C)C

InChI:

InChI=1/C18H20N4/c1-22(2)11-10-20-18-12-17(14-6-5-9-19-13-14)21-16-8-4-3-7-15(16)18/h3-9,12-13H,10-11H2,1-2H3,(H,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4317 kcal/mol

Physical Properties
Molecular Weight: 293.394 g/mol	logS: -2.78042	SlogP: 1.8532	Reactive groups: 0

Topological Properties
Globularity: 0.0384546	Sterimol/B1: 2.8103	Sterimol/B2: 3.72843	Sterimol/B3: 5.90039
Sterimol/B4: 7.48372	Sterimol/L: 15.4195

Surface and Volume Properties
Accessible surface: 588.628	Positive charged surface: 435.165	Negative charged surface: 143.154	Volume: 308.625
Hydrophobic surface: 482.079	Hydrophilic surface: 106.549

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02641279
PUBCHEM-ZINC00218019