MMsINC Database Search


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

MMsINC code: MMs01023584

Type: Neutral
Formula: C₂₂H₂₃N₅

SMILES:

n1c2c(nc(-n3nc(cc3C)C)c1Nc1cc(ccc1C)C)cc(cc2)C

InChI:

InChI=1/C22H23N5/c1-13-6-8-15(3)19(10-13)24-21-22(27-17(5)12-16(4)26-27)25-20-11-14(2)7-9-18(20)23-21/h6-12H,1-5H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.811 kcal/mol

Physical Properties
Molecular Weight: 357.461 g/mol	logS: -4.81592	SlogP: 5.1012	Reactive groups: 0

Topological Properties
Globularity: 0.0243635	Sterimol/B1: 2.68533	Sterimol/B2: 2.95592	Sterimol/B3: 6.84156
Sterimol/B4: 7.42492	Sterimol/L: 14.7786

Surface and Volume Properties
Accessible surface: 620.586	Positive charged surface: 387.845	Negative charged surface: 232.741	Volume: 360
Hydrophobic surface: 569.645	Hydrophilic surface: 50.941

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.