MMsINC Database Search


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

MMsINC code: MMs00385767

Type: Neutral
Formula: C₂₁H₂₆N₆O

SMILES:

O(C)c1ccccc1N1CCN(CC1)Cc1nnnn1CCc1ccccc1

InChI:

InChI=1/C21H26N6O/c1-28-20-10-6-5-9-19(20)26-15-13-25(14-16-26)17-21-22-23-24-27(21)12-11-18-7-3-2-4-8-18/h2-10H,11-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.677 kcal/mol

Physical Properties
Molecular Weight: 378.48 g/mol	logS: -2.68308	SlogP: 2.77937	Reactive groups: 0

Topological Properties
Globularity: 0.0851218	Sterimol/B1: 2.28334	Sterimol/B2: 5.50075	Sterimol/B3: 5.70908
Sterimol/B4: 5.8035	Sterimol/L: 17.929

Surface and Volume Properties
Accessible surface: 673.982	Positive charged surface: 442.903	Negative charged surface: 197.713	Volume: 376.375
Hydrophobic surface: 612.927	Hydrophilic surface: 61.055

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

Ions/Tautomers related molecules

MMs00385768
ASINEX-ZINC04857075