MMsINC Database Search


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MMsINC code: MMs03297685

Type: Neutral
Formula: C₂₀H₂₄N₄O₂+2

SMILES:

O(C)c1cc(C[n+]2ccccc2N)c(OC)cc1C[n+]1ccccc1N

InChI:

InChI=1/C20H22N4O2/c1-25-17-11-16(14-24-10-6-4-8-20(24)22)18(26-2)12-15(17)13-23-9-5-3-7-19(23)21/h3-12,21-22H,13-14H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.322 kcal/mol

Physical Properties
Molecular Weight: 352.438 g/mol	logS: -2.30868	SlogP: 2.0726	Reactive groups: 0

Topological Properties
Globularity: 0.299685	Sterimol/B1: 2.32673	Sterimol/B2: 2.37912	Sterimol/B3: 6.43613
Sterimol/B4: 9.43443	Sterimol/L: 12.8134

Surface and Volume Properties
Accessible surface: 602.214	Positive charged surface: 454.499	Negative charged surface: 147.715	Volume: 350.25
Hydrophobic surface: 480.327	Hydrophilic surface: 121.887

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.