MMsINC Database Search


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MMsINC code: MMs02289517

Type: Tautomer
Formula: C₂₂H₂₂N₆

SMILES:

n1c2c(nc(c1-c1ccccc1)-c1ccccc1)ncnc2NCCN(C)C

InChI:

InChI=1/C22H22N6/c1-28(2)14-13-23-21-20-22(25-15-24-21)27-19(17-11-7-4-8-12-17)18(26-20)16-9-5-3-6-10-16/h3-12,15H,13-14H2,1-2H3,(H,23,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.645 kcal/mol

Physical Properties
Molecular Weight: 370.46 g/mol	logS: -5.61997	SlogP: 3.7273	Reactive groups: 0

Topological Properties
Globularity: 0.0346308	Sterimol/B1: 2.46455	Sterimol/B2: 3.90917	Sterimol/B3: 4.6061
Sterimol/B4: 7.9923	Sterimol/L: 18.5982

Surface and Volume Properties
Accessible surface: 652.451	Positive charged surface: 478.034	Negative charged surface: 170.139	Volume: 368
Hydrophobic surface: 529.411	Hydrophilic surface: 123.04

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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:

MMs02289516
NCID-ZINC01649542