MMsINC Database Search


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MMsINC code: MMs03345455

Type: Ionized
Formula: C₂₁H₂₅N₄+

SMILES:

[NH+](CCc1nc(N2CCc3c(C2)cccc3)c2c(n1)cccc2)(C)C

InChI:

InChI=1/C21H24N4/c1-24(2)13-12-20-22-19-10-6-5-9-18(19)21(23-20)25-14-11-16-7-3-4-8-17(16)15-25/h3-10H,11-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0999 kcal/mol

Physical Properties
Molecular Weight: 333.459 g/mol	logS: -4.06521	SlogP: 2.14584	Reactive groups: 0

Topological Properties
Globularity: 0.0724925	Sterimol/B1: 2.72489	Sterimol/B2: 3.7924	Sterimol/B3: 4.54635
Sterimol/B4: 7.3265	Sterimol/L: 17.6257

Surface and Volume Properties
Accessible surface: 623.971	Positive charged surface: 467.89	Negative charged surface: 151.994	Volume: 350.75
Hydrophobic surface: 531.33	Hydrophilic surface: 92.641

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs03345454
PUBCHEM-ZINC05680001