MMsINC Database Search


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MMsINC code: MMs02899267

Type: Ionized
Formula: C₁₇H₂₇N₄+

SMILES:

[NH+](CCc1nc(N(CCCC)C)c2c(n1)cccc2)(C)C

InChI:

InChI=1/C17H26N4/c1-5-6-12-21(4)17-14-9-7-8-10-15(14)18-16(19-17)11-13-20(2)3/h7-10H,5-6,11-13H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4343 kcal/mol

Physical Properties
Molecular Weight: 287.431 g/mol	logS: -3.15764	SlogP: 1.55307	Reactive groups: 0

Topological Properties
Globularity: 0.177331	Sterimol/B1: 2.10008	Sterimol/B2: 2.56198	Sterimol/B3: 6.14259
Sterimol/B4: 10.7678	Sterimol/L: 13.5633

Surface and Volume Properties
Accessible surface: 600.748	Positive charged surface: 488.839	Negative charged surface: 109.094	Volume: 318.375
Hydrophobic surface: 490.092	Hydrophilic surface: 110.656

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:

MMs02899266
PUBCHEM-ZINC02548463