MMsINC Database Search


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

MMsINC code: MMs00296555

Type: Neutral
Formula: C₂₀H₂₇N₅O₂

SMILES:

O1CCN(CC1)c1ncnc(N\N=C\c2ccc(OCCCCC)cc2)c1

InChI:

InChI=1/C20H27N5O2/c1-2-3-4-11-27-18-7-5-17(6-8-18)15-23-24-19-14-20(22-16-21-19)25-9-12-26-13-10-25/h5-8,14-16H,2-4,9-13H2,1H3,(H,21,22,24)/b23-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.326 kcal/mol

Physical Properties
Molecular Weight: 369.469 g/mol	logS: -4.36098	SlogP: 3.3282	Reactive groups: 0

Topological Properties
Globularity: 0.00887833	Sterimol/B1: 2.02326	Sterimol/B2: 3.01797	Sterimol/B3: 3.05458
Sterimol/B4: 8.26485	Sterimol/L: 23.683

Surface and Volume Properties
Accessible surface: 716.25	Positive charged surface: 557.614	Negative charged surface: 158.636	Volume: 371.375
Hydrophobic surface: 551.746	Hydrophilic surface: 164.504

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.