MMsINC Database Search


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

MMsINC code: MMs01765343

Type: Neutral
Formula: C₂₂H₂₁N₅O₂

SMILES:

Oc1cc(-n2c3nc4c(nc3c(C(=O)NC3CCCC3)c2N)cccc4)ccc1

InChI:

InChI=1/C22H21N5O2/c23-20-18(22(29)24-13-6-1-2-7-13)19-21(26-17-11-4-3-10-16(17)25-19)27(20)14-8-5-9-15(28)12-14/h3-5,8-13,28H,1-2,6-7,23H2,(H,24,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.398 kcal/mol

Physical Properties
Molecular Weight: 387.443 g/mol	logS: -5.14251	SlogP: 3.5339	Reactive groups: 0

Topological Properties
Globularity: 0.0783856	Sterimol/B1: 2.56212	Sterimol/B2: 3.80971	Sterimol/B3: 4.36382
Sterimol/B4: 11.7596	Sterimol/L: 15.3695

Surface and Volume Properties
Accessible surface: 660.829	Positive charged surface: 413.709	Negative charged surface: 247.12	Volume: 364.875
Hydrophobic surface: 497.851	Hydrophilic surface: 162.978

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.