MMsINC Database Search


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MMsINC code: MMs03216904

Type: Ionized
Formula: C₁₈H₂₅N₄+

SMILES:

[NH+](CCCNc1ncc(c2n(c3c(c12)cccc3)C)C)(C)C

InChI:

InChI=1/C18H24N4/c1-13-12-20-18(19-10-7-11-21(2)3)16-14-8-5-6-9-15(14)22(4)17(13)16/h5-6,8-9,12H,7,10-11H2,1-4H3,(H,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7785 kcal/mol

Physical Properties
Molecular Weight: 297.426 g/mol	logS: -2.50079	SlogP: 2.34062	Reactive groups: 0

Topological Properties
Globularity: 0.0219006	Sterimol/B1: 2.51618	Sterimol/B2: 3.12421	Sterimol/B3: 3.17665
Sterimol/B4: 9.36375	Sterimol/L: 16.6329

Surface and Volume Properties
Accessible surface: 586.95	Positive charged surface: 454.499	Negative charged surface: 120.6	Volume: 320.5
Hydrophobic surface: 505.634	Hydrophilic surface: 81.316

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:

Parent related molecule:

MMs03216903
PUBCHEM-ZINC05161447