MMsINC Database Search


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MMsINC code: MMs02200622

Type: Neutral
Formula: C₂₂H₂₀N₆

SMILES:

n1c2c(cccc2NNC(\C(=N\Nc2c3ncccc3ccc2)\C)=C)ccc1

InChI:

InChI=1/C22H20N6/c1-15(25-27-19-11-3-7-17-9-5-13-23-21(17)19)16(2)26-28-20-12-4-8-18-10-6-14-24-22(18)20/h3-14,25,27-28H,1H2,2H3/b26-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.02 kcal/mol

Physical Properties
Molecular Weight: 368.444 g/mol	logS: -4.39055	SlogP: 4.7012	Reactive groups: 1

Topological Properties
Globularity: 0.0371468	Sterimol/B1: 2.10813	Sterimol/B2: 2.60414	Sterimol/B3: 4.49351
Sterimol/B4: 9.5668	Sterimol/L: 18.4852

Surface and Volume Properties
Accessible surface: 658.779	Positive charged surface: 406.682	Negative charged surface: 241.999	Volume: 363.375
Hydrophobic surface: 580.477	Hydrophilic surface: 78.302

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.