MMsINC Database Search


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MMsINC code: MMs00546297

Type: Neutral
Formula: C₂₄H₂₄N₆

SMILES:

n1c(nc(nc1N(c1ccccc1)c1ccccc1)-n1cccc1)N1CCCCC1

InChI:

InChI=1/C24H24N6/c1-4-12-20(13-5-1)30(21-14-6-2-7-15-21)24-26-22(28-16-8-3-9-17-28)25-23(27-24)29-18-10-11-19-29/h1-2,4-7,10-15,18-19H,3,8-9,16-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0213 kcal/mol

Physical Properties
Molecular Weight: 396.498 g/mol	logS: -6.6732	SlogP: 5.1224	Reactive groups: 0

Topological Properties
Globularity: 0.0914463	Sterimol/B1: 3.2798	Sterimol/B2: 4.34753	Sterimol/B3: 7.25679
Sterimol/B4: 8.32358	Sterimol/L: 16.0588

Surface and Volume Properties
Accessible surface: 677.13	Positive charged surface: 432.52	Negative charged surface: 244.61	Volume: 398.375
Hydrophobic surface: 604.858	Hydrophilic surface: 72.272

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.