MMsINC Database Search


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MMsINC code: MMs00709036

Type: Ionized
Formula: C₂₀H₂₆N₄+2

SMILES:

[nH+]1c2c(n(Cc3ccccc3)c1CN1CC[NH+](CC1)C)cccc2

InChI:

InChI=1/C20H24N4/c1-22-11-13-23(14-12-22)16-20-21-18-9-5-6-10-19(18)24(20)15-17-7-3-2-4-8-17/h2-10H,11-16H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2673 kcal/mol

Physical Properties
Molecular Weight: 322.456 g/mol	logS: -3.16771	SlogP: 1.3668	Reactive groups: 0

Topological Properties
Globularity: 0.16119	Sterimol/B1: 2.81429	Sterimol/B2: 4.0744	Sterimol/B3: 5.04834
Sterimol/B4: 5.84806	Sterimol/L: 15.4349

Surface and Volume Properties
Accessible surface: 558.227	Positive charged surface: 438.569	Negative charged surface: 119.658	Volume: 344.625
Hydrophobic surface: 467.813	Hydrophilic surface: 90.414

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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:

MMs00709033
CHEMBRIDGE-ZINC02433588