MMsINC Database Search


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MMsINC code: MMs03223995

Type: Neutral
Formula: C₂₂H₂₀N₄

SMILES:

n1c2c(cccc2)c(N\N=C\c2ccc(N(C)C)cc2)c2c1cccc2

InChI:

InChI=1/C22H20N4/c1-26(2)17-13-11-16(12-14-17)15-23-25-22-18-7-3-5-9-20(18)24-21-10-6-4-8-19(21)22/h3-15H,1-2H3,(H,24,25)/b23-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.599 kcal/mol

Physical Properties
Molecular Weight: 340.43 g/mol	logS: -5.36954	SlogP: 4.9	Reactive groups: 0

Topological Properties
Globularity: 0.0303577	Sterimol/B1: 3.09668	Sterimol/B2: 3.59528	Sterimol/B3: 4.43124
Sterimol/B4: 7.25298	Sterimol/L: 18.1654

Surface and Volume Properties
Accessible surface: 625.455	Positive charged surface: 405.48	Negative charged surface: 208.045	Volume: 345.875
Hydrophobic surface: 566.485	Hydrophilic surface: 58.97

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.