MMsINC Database Search


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MMsINC code: MMs03107871

Type: Neutral
Formula: C₂₂H₂₂N₆

SMILES:

n1c(nc2c(cccc2)c1NCc1ncc(nc1)C)-c1ccc(N(C)C)cc1

InChI:

InChI=1/C22H22N6/c1-15-12-24-17(13-23-15)14-25-22-19-6-4-5-7-20(19)26-21(27-22)16-8-10-18(11-9-16)28(2)3/h4-13H,14H2,1-3H3,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.31 kcal/mol

Physical Properties
Molecular Weight: 370.46 g/mol	logS: -4.57314	SlogP: 4.33972	Reactive groups: 0

Topological Properties
Globularity: 0.0192765	Sterimol/B1: 2.30586	Sterimol/B2: 3.54222	Sterimol/B3: 3.61705
Sterimol/B4: 10.8227	Sterimol/L: 19.2454

Surface and Volume Properties
Accessible surface: 668.305	Positive charged surface: 475.965	Negative charged surface: 182.226	Volume: 372.375
Hydrophobic surface: 600.046	Hydrophilic surface: 68.259

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.