MMsINC Database Search


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

MMsINC code: MMs03366922

Type: Neutral
Formula: C₂₁H₂₄N₄O₂

SMILES:

O1CCN(CC1)CCc1nc(Nc2cc(ccc2O)C)c2c(n1)cccc2

InChI:

InChI=1/C21H24N4O2/c1-15-6-7-19(26)18(14-15)23-21-16-4-2-3-5-17(16)22-20(24-21)8-9-25-10-12-27-13-11-25/h2-7,14,26H,8-13H2,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.097 kcal/mol

Physical Properties
Molecular Weight: 364.449 g/mol	logS: -4.23419	SlogP: 3.26209	Reactive groups: 0

Topological Properties
Globularity: 0.0927867	Sterimol/B1: 2.52303	Sterimol/B2: 2.97517	Sterimol/B3: 5.21256
Sterimol/B4: 11.2362	Sterimol/L: 14.7347

Surface and Volume Properties
Accessible surface: 643.485	Positive charged surface: 447.963	Negative charged surface: 189.962	Volume: 356.375
Hydrophobic surface: 545.022	Hydrophilic surface: 98.463

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03366923
PUBCHEM-ZINC05738072