MMsINC Database Search


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MMsINC code: MMs00822297

Type: Neutral
Formula: C₂₄H₂₂N₄

SMILES:

n1c(nc2c(cccc2)c1N\N=C(/C)\c1ccc(cc1)C)-c1ccc(cc1)C

InChI:

InChI=1/C24H22N4/c1-16-8-12-19(13-9-16)18(3)27-28-24-21-6-4-5-7-22(21)25-23(26-24)20-14-10-17(2)11-15-20/h4-15H,1-3H3,(H,25,26,28)/b27-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.471 kcal/mol

Physical Properties
Molecular Weight: 366.468 g/mol	logS: -8.00737	SlogP: 5.74974	Reactive groups: 0

Topological Properties
Globularity: 0.00588638	Sterimol/B1: 2.02206	Sterimol/B2: 2.5123	Sterimol/B3: 2.51382
Sterimol/B4: 13.0733	Sterimol/L: 16.12

Surface and Volume Properties
Accessible surface: 673.248	Positive charged surface: 371.996	Negative charged surface: 290.631	Volume: 381.5
Hydrophobic surface: 619.182	Hydrophilic surface: 54.066

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.