MMsINC Database Search


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

MMsINC code: MMs01859445

Type: Neutral
Formula: C₂₂H₂₀N₆O₃

SMILES:

O(C)c1c(OC)cc(cc1OC)-c1nc-2n(n1)C=Nc1n(ncc1-2)-c1ccc(cc1)C

InChI:

InChI=1/C22H20N6O3/c1-13-5-7-15(8-6-13)28-21-16(11-24-28)22-25-20(26-27(22)12-23-21)14-9-17(29-2)19(31-4)18(10-14)30-3/h5-12H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.267 kcal/mol

Physical Properties
Molecular Weight: 416.441 g/mol	logS: -6.89566	SlogP: 3.65352	Reactive groups: 0

Topological Properties
Globularity: 0.0119287	Sterimol/B1: 2.86034	Sterimol/B2: 2.98338	Sterimol/B3: 5.13993
Sterimol/B4: 6.68454	Sterimol/L: 21.8818

Surface and Volume Properties
Accessible surface: 711.477	Positive charged surface: 518.367	Negative charged surface: 193.11	Volume: 384
Hydrophobic surface: 610.046	Hydrophilic surface: 101.431

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: 0	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.