MMsINC Database Search


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

MMsINC code: MMs01675085

Type: Neutral
Formula: C₂₂H₂₇N₅O₂

SMILES:

OCCNc1nc2c(n1CC(=O)N1CCN(CC1)Cc1ccccc1)cccc2

InChI:

InChI=1/C22H27N5O2/c28-15-10-23-22-24-19-8-4-5-9-20(19)27(22)17-21(29)26-13-11-25(12-14-26)16-18-6-2-1-3-7-18/h1-9,28H,10-17H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4751 kcal/mol

Physical Properties
Molecular Weight: 393.491 g/mol	logS: -3.77546	SlogP: 2.3177	Reactive groups: 0

Topological Properties
Globularity: 0.0897819	Sterimol/B1: 2.72757	Sterimol/B2: 5.59854	Sterimol/B3: 6.41332
Sterimol/B4: 7.36687	Sterimol/L: 18.1593

Surface and Volume Properties
Accessible surface: 699.747	Positive charged surface: 493.832	Negative charged surface: 205.915	Volume: 390.375
Hydrophobic surface: 586.549	Hydrophilic surface: 113.198

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs01675086
ENAMINE-ZINC06565714