MMsINC Database Search


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MMsINC code: MMs00073615

Type: Neutral
Formula: C₂₂H₂₄N₄

SMILES:

n1c2n(cc1-c1ccccc1)-c1c(N2CCN2CCCCC2)cccc1

InChI:

InChI=1/C22H24N4/c1-3-9-18(10-4-1)19-17-26-21-12-6-5-11-20(21)25(22(26)23-19)16-15-24-13-7-2-8-14-24/h1,3-6,9-12,17H,2,7-8,13-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0229 kcal/mol

Physical Properties
Molecular Weight: 344.462 g/mol	logS: -5.4617	SlogP: 4.4767	Reactive groups: 0

Topological Properties
Globularity: 0.0388353	Sterimol/B1: 2.97169	Sterimol/B2: 3.22908	Sterimol/B3: 3.48904
Sterimol/B4: 10.5429	Sterimol/L: 17.3116

Surface and Volume Properties
Accessible surface: 642.031	Positive charged surface: 421.114	Negative charged surface: 220.917	Volume: 354.375
Hydrophobic surface: 601.34	Hydrophilic surface: 40.691

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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

MMs00073616
ASINEX-ZINC00092815