MMsINC Database Search


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MMsINC code: MMs00379095

Type: Tautomer
Formula: C₁₈H₂₂N₈

SMILES:

n1cccnc1N1CCN(CC1)Cc1nnnn1CCc1ccccc1

InChI:

InChI=1/C18H22N8/c1-2-5-16(6-3-1)7-10-26-17(21-22-23-26)15-24-11-13-25(14-12-24)18-19-8-4-9-20-18/h1-6,8-9H,7,10-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8998 kcal/mol

Physical Properties
Molecular Weight: 350.43 g/mol	logS: -2.1373	SlogP: 1.56077	Reactive groups: 0

Topological Properties
Globularity: 0.0699987	Sterimol/B1: 2.44131	Sterimol/B2: 3.19535	Sterimol/B3: 4.18469
Sterimol/B4: 8.87891	Sterimol/L: 17.4853

Surface and Volume Properties
Accessible surface: 620.016	Positive charged surface: 419.294	Negative charged surface: 167.172	Volume: 340.375
Hydrophobic surface: 541.05	Hydrophilic surface: 78.966

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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

search links for this molecule:

Parent related molecule:

MMs00379094
ASINEX-ZINC04848710