MMsINC Database Search


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

MMsINC code: MMs01249421

Type: Neutral
Formula: C₂₂H₁₉N₅O₃

SMILES:

O1c2cc(ccc2OC1)Cn1c2nc3c(nc2c(C(=O)NCC=C)c1N)cccc3

InChI:

InChI=1/C22H19N5O3/c1-2-9-24-22(28)18-19-21(26-15-6-4-3-5-14(15)25-19)27(20(18)23)11-13-7-8-16-17(10-13)30-12-29-16/h2-8,10H,1,9,11-12,23H2,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.179 kcal/mol

Physical Properties
Molecular Weight: 401.426 g/mol	logS: -4.94391	SlogP: 3.1259	Reactive groups: 0

Topological Properties
Globularity: 0.201762	Sterimol/B1: 2.58769	Sterimol/B2: 3.67959	Sterimol/B3: 6.75321
Sterimol/B4: 9.93807	Sterimol/L: 16.1373

Surface and Volume Properties
Accessible surface: 675.446	Positive charged surface: 415.895	Negative charged surface: 259.551	Volume: 372.875
Hydrophobic surface: 429.528	Hydrophilic surface: 245.918

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: no related molecules available.