MMsINC Database Search


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MMsINC code: MMs01883318

Type: Tautomer
Formula: C₁₈H₂₂N₆

SMILES:

n1cnc2n(ncc2c1NCCN1CCCCC1)-c1ccccc1

InChI:

InChI=1/C18H22N6/c1-3-7-15(8-4-1)24-18-16(13-22-24)17(20-14-21-18)19-9-12-23-10-5-2-6-11-23/h1,3-4,7-8,13-14H,2,5-6,9-12H2,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3797 kcal/mol

Physical Properties
Molecular Weight: 322.416 g/mol	logS: -3.81259	SlogP: 2.7133	Reactive groups: 0

Topological Properties
Globularity: 0.0177442	Sterimol/B1: 3.13982	Sterimol/B2: 3.18732	Sterimol/B3: 4.05639
Sterimol/B4: 4.54215	Sterimol/L: 19.9974

Surface and Volume Properties
Accessible surface: 603.187	Positive charged surface: 447.359	Negative charged surface: 149.805	Volume: 322.5
Hydrophobic surface: 521.942	Hydrophilic surface: 81.245

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

search links for this molecule:

Parent related molecule:

MMs01883317
IBS-ZINC04301413