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MMsINC code: MMs01769864

Type: Tautomer
Formula: C₂₆H₂₄N₆

SMILES:

n1cnc2n(ncc2c1N1CCN(CC1)Cc1c2c(ccc1)cccc2)-c1ccccc1

InChI:

InChI=1/C26H24N6/c1-2-10-22(11-3-1)32-26-24(17-29-32)25(27-19-28-26)31-15-13-30(14-16-31)18-21-9-6-8-20-7-4-5-12-23(20)21/h1-12,17,19H,13-16,18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=183.993 kcal/mol

Physical Properties
Molecular Weight: 420.52 g/mol	logS: -6.98401	SlogP: 4.5573	Reactive groups: 0

Topological Properties
Globularity: 0.0934711	Sterimol/B1: 3.47254	Sterimol/B2: 4.84807	Sterimol/B3: 5.78507
Sterimol/B4: 5.92992	Sterimol/L: 19.5569

Surface and Volume Properties
Accessible surface: 701.416	Positive charged surface: 463.115	Negative charged surface: 223.97	Volume: 414.25
Hydrophobic surface: 619.92	Hydrophilic surface: 81.496

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

search links for this molecule:

Parent related molecule:

MMs01769863
IBS-ZINC01467978