MMsINC Database Search


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

MMsINC code: MMs00208131

Type: Neutral
Formula: C₂₅H₂₁N₅O₄

SMILES:

o1c(nnc1-c1nc(ccc1)-c1oc(nn1)-c1ccc(OCC)cc1)-c1ccc(OCC)cc1

InChI:

InChI=1/C25H21N5O4/c1-3-31-18-12-8-16(9-13-18)22-27-29-24(33-22)20-6-5-7-21(26-20)25-30-28-23(34-25)17-10-14-19(15-11-17)32-4-2/h5-15H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.266 kcal/mol

Physical Properties
Molecular Weight: 455.474 g/mol	logS: -10.1249	SlogP: 5.313	Reactive groups: 0

Topological Properties
Globularity: 0.00507657	Sterimol/B1: 2.34587	Sterimol/B2: 2.3748	Sterimol/B3: 2.38007
Sterimol/B4: 14.5248	Sterimol/L: 18.0603

Surface and Volume Properties
Accessible surface: 809.033	Positive charged surface: 477.754	Negative charged surface: 331.279	Volume: 421.625
Hydrophobic surface: 588.792	Hydrophilic surface: 220.241

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 7	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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.