MMsINC Database Search


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MMsINC code: MMs00410810

Type: Neutral
Formula: C₂₆H₂₄N₄

SMILES:

n1c(cc(nc1N\N=C(\C)/c1ccc(cc1)CC)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C26H24N4/c1-3-20-14-16-21(17-15-20)19(2)29-30-26-27-24(22-10-6-4-7-11-22)18-25(28-26)23-12-8-5-9-13-23/h4-18H,3H2,1-2H3,(H,27,28,30)/b29-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.901 kcal/mol

Physical Properties
Molecular Weight: 392.506 g/mol	logS: -8.59717	SlogP: 6.20907	Reactive groups: 0

Topological Properties
Globularity: 0.00911847	Sterimol/B1: 2.01663	Sterimol/B2: 3.46681	Sterimol/B3: 6.35539
Sterimol/B4: 7.46443	Sterimol/L: 20.345

Surface and Volume Properties
Accessible surface: 741.512	Positive charged surface: 397.88	Negative charged surface: 330.657	Volume: 406.5
Hydrophobic surface: 649.591	Hydrophilic surface: 91.921

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.