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MMsINC code: MMs02281633

Type: Neutral
Formula: C₂₁H₂₆N₄+2

SMILES:

[nH+]1cc(c2[nH]c3c(c2c1NCCC[NH+](C)C)c1c(cc3)cccc1)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+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1268 kcal/mol

Physical Properties
Molecular Weight: 334.467 g/mol	logS: -4.46027	SlogP: 2.54332	Reactive groups: 0

Topological Properties
Globularity: 0.0313435	Sterimol/B1: 2.35723	Sterimol/B2: 2.78293	Sterimol/B3: 3.0628
Sterimol/B4: 10.5467	Sterimol/L: 15.8504

Surface and Volume Properties
Accessible surface: 611.688	Positive charged surface: 449.602	Negative charged surface: 141.544	Volume: 350.875
Hydrophobic surface: 492.55	Hydrophilic surface: 119.138

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 4
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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Ions/Tautomers related molecules

MMs02281635
NCID-ZINC01639362