MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01016251

Type: Tautomer
Formula: C₂₂H₂₂N₆

SMILES:

[nH]1c2ncnc(N3CCN(CC3)C(c3ccccc3)c3ccccc3)c2nc1

InChI:

InChI=1/C22H22N6/c1-3-7-17(8-4-1)20(18-9-5-2-6-10-18)27-11-13-28(14-12-27)22-19-21(24-15-23-19)25-16-26-22/h1-10,15-16,20H,11-14H2,(H,23,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.767 kcal/mol

Physical Properties
Molecular Weight: 370.46 g/mol	logS: -5.29314	SlogP: 3.36	Reactive groups: 0

Topological Properties
Globularity: 0.0971003	Sterimol/B1: 2.40474	Sterimol/B2: 3.27628	Sterimol/B3: 4.69061
Sterimol/B4: 9.14643	Sterimol/L: 15.7497

Surface and Volume Properties
Accessible surface: 627.353	Positive charged surface: 452.148	Negative charged surface: 175.205	Volume: 362
Hydrophobic surface: 512.241	Hydrophilic surface: 115.112

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs01016249
CHEMDIV-ZINC06753084