MMsINC Database Search


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

MMsINC code: MMs01249404

Type: Neutral
Formula: C₂₂H₂₁N₅O

SMILES:

O=C(NCC=C)c1c2nc3c(nc2n(CCc2ccccc2)c1N)cccc3

InChI:

InChI=1/C22H21N5O/c1-2-13-24-22(28)18-19-21(26-17-11-7-6-10-16(17)25-19)27(20(18)23)14-12-15-8-4-3-5-9-15/h2-11H,1,12-14,23H2,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1356 kcal/mol

Physical Properties
Molecular Weight: 371.444 g/mol	logS: -5.05028	SlogP: 3.59157	Reactive groups: 0

Topological Properties
Globularity: 0.0577116	Sterimol/B1: 2.40809	Sterimol/B2: 2.44291	Sterimol/B3: 5.54161
Sterimol/B4: 10.8996	Sterimol/L: 17.8322

Surface and Volume Properties
Accessible surface: 680.676	Positive charged surface: 399.522	Negative charged surface: 281.154	Volume: 365.875
Hydrophobic surface: 495.996	Hydrophilic surface: 184.68

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.