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MMsINC code: MMs02281635

Type: Ionized
Formula: C₂₁H₂₅N₄+

SMILES:

[NH+](CCCNc1ncc(c2[nH]c3c(c12)c1c(cc3)cccc1)C)(C)C

InChI:

InChI=1/C21H24N4/c1-14-13-23-21(22-11-6-12-25(2)3)19-18-16-8-5-4-7-15(16)9-10-17(18)24-20(14)19/h4-5,7-10,13,24H,6,11-12H2,1-3H3,(H,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0122 kcal/mol

Physical Properties
Molecular Weight: 333.459 g/mol	logS: -4.48466	SlogP: 3.12422	Reactive groups: 0

Topological Properties
Globularity: 0.0424096	Sterimol/B1: 2.13077	Sterimol/B2: 3.06446	Sterimol/B3: 3.65671
Sterimol/B4: 10.913	Sterimol/L: 15.9935

Surface and Volume Properties
Accessible surface: 612.829	Positive charged surface: 451.064	Negative charged surface: 144.221	Volume: 349.75
Hydrophobic surface: 517.886	Hydrophilic surface: 94.943

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02281633
NCID-ZINC01639362