MMsINC Database Search


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MMsINC code: MMs02424763

Type: Neutral
Formula: C₂₂H₂₂N₆

SMILES:

[nH]1cc(c2c1cccc2)\C=N/N1CCN(\N=C/c2c3c([nH]c2)cccc3)CC1

InChI:

InChI=1/C22H22N6/c1-3-7-21-19(5-1)17(13-23-21)15-25-27-9-11-28(12-10-27)26-16-18-14-24-22-8-4-2-6-20(18)22/h1-8,13-16,23-24H,9-12H2/b25-15-,26-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=204.42 kcal/mol

Physical Properties
Molecular Weight: 370.46 g/mol	logS: -3.65536	SlogP: 3.6348	Reactive groups: 0

Topological Properties
Globularity: 0.0686245	Sterimol/B1: 2.17963	Sterimol/B2: 3.57117	Sterimol/B3: 5.03267
Sterimol/B4: 5.92533	Sterimol/L: 19.7757

Surface and Volume Properties
Accessible surface: 630.551	Positive charged surface: 407.07	Negative charged surface: 212.862	Volume: 364.25
Hydrophobic surface: 493.982	Hydrophilic surface: 136.569

Pharmacophoric Properties
Hydrogen bond donors: 2	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.