MMsINC Database Search


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

MMsINC code: MMs01021933

Type: Tautomer
Formula: C₂₃H₂₆N₆

SMILES:

n1c2n(c3c(c2nnc1NC1CCN(CC1)Cc1ccccc1)cccc3)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0012 kcal/mol

Physical Properties
Molecular Weight: 386.503 g/mol	logS: -5.98803	SlogP: 4.6087	Reactive groups: 0

Topological Properties
Globularity: 0.0551768	Sterimol/B1: 2.32272	Sterimol/B2: 3.52415	Sterimol/B3: 4.67229
Sterimol/B4: 8.02418	Sterimol/L: 19.5919

Surface and Volume Properties
Accessible surface: 694.897	Positive charged surface: 460.742	Negative charged surface: 228.185	Volume: 388.875
Hydrophobic surface: 591.703	Hydrophilic surface: 103.194

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: 0

search links for this molecule:

Parent related molecule:

MMs01021932
CHEMDIV-ZINC06781675