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MMsINC code: MMs01798429

Type: Tautomer
Formula: C₂₃H₂₆N₆

SMILES:

n1c(cc(nc1NC1=NCN(CN1Cc1ccccc1)Cc1ccccc1)C)C

InChI:

InChI=1/C23H26N6/c1-18-13-19(2)26-22(25-18)27-23-24-16-28(14-20-9-5-3-6-10-20)17-29(23)15-21-11-7-4-8-12-21/h3-13H,14-17H2,1-2H3,(H,24,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.4326 kcal/mol

Physical Properties
Molecular Weight: 386.503 g/mol	logS: -4.54188	SlogP: 4.32714	Reactive groups: 0

Topological Properties
Globularity: 0.179847	Sterimol/B1: 2.27176	Sterimol/B2: 4.01809	Sterimol/B3: 5.2329
Sterimol/B4: 10.4336	Sterimol/L: 15.6732

Surface and Volume Properties
Accessible surface: 687.458	Positive charged surface: 452.56	Negative charged surface: 234.898	Volume: 394
Hydrophobic surface: 623.839	Hydrophilic surface: 63.619

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:

MMs01798428
IBS-ZINC02194608