MMsINC Database Search


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MMsINC code: MMs00252680

Type: Tautomer
Formula: C₂₁H₂₄N₈

SMILES:

n1nnn(CCc2ccccc2)c1CN1CCC(n2nnc3c2cccc3)CC1

InChI:

InChI=1/C21H24N8/c1-2-6-17(7-3-1)10-15-28-21(23-24-26-28)16-27-13-11-18(12-14-27)29-20-9-5-4-8-19(20)22-25-29/h1-9,18H,10-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9711 kcal/mol

Physical Properties
Molecular Weight: 388.479 g/mol	logS: -2.77462	SlogP: 3.12587	Reactive groups: 0

Topological Properties
Globularity: 0.0850045	Sterimol/B1: 2.55947	Sterimol/B2: 3.71767	Sterimol/B3: 3.89362
Sterimol/B4: 9.8931	Sterimol/L: 16.6636

Surface and Volume Properties
Accessible surface: 665.299	Positive charged surface: 360.995	Negative charged surface: 270.07	Volume: 375.625
Hydrophobic surface: 557.586	Hydrophilic surface: 107.713

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:

MMs00252679
ASINEX-ZINC01380522