MMsINC Database Search


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MMsINC code: MMs02082029

Type: Neutral
Formula: C₂₀H₂₀N₆

SMILES:

n1cnc2n(nnc2c1N(Cc1ccccc1)Cc1ccccc1)CC

InChI:

InChI=1/C20H20N6/c1-2-26-20-18(23-24-26)19(21-15-22-20)25(13-16-9-5-3-6-10-16)14-17-11-7-4-8-12-17/h3-12,15H,2,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.877 kcal/mol

Physical Properties
Molecular Weight: 344.422 g/mol	logS: -4.81971	SlogP: 4.2472	Reactive groups: 0

Topological Properties
Globularity: 0.0997438	Sterimol/B1: 3.35249	Sterimol/B2: 3.61295	Sterimol/B3: 5.0596
Sterimol/B4: 8.7527	Sterimol/L: 16.3386

Surface and Volume Properties
Accessible surface: 587.859	Positive charged surface: 365.913	Negative charged surface: 221.947	Volume: 336.5
Hydrophobic surface: 464.724	Hydrophilic surface: 123.135

Pharmacophoric Properties
Hydrogen bond donors: 0	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.