MMsINC Database Search


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

MMsINC code: MMs03453117

Type: Neutral
Formula: C₂₂H₁₇N₃O₃

SMILES:

O1c2c(C3N(N=C(C3)c3cc4OCOc4cc3)C1c1ccncc1)cccc2

InChI:

InChI=1/C22H17N3O3/c1-2-4-19-16(3-1)18-12-17(15-5-6-20-21(11-15)27-13-26-20)24-25(18)22(28-19)14-7-9-23-10-8-14/h1-11,18,22H,12-13H2/t18-,22+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.16 kcal/mol

Physical Properties
Molecular Weight: 371.396 g/mol	logS: -3.9009	SlogP: 4.2436	Reactive groups: 0

Topological Properties
Globularity: 0.091118	Sterimol/B1: 2.42154	Sterimol/B2: 3.40373	Sterimol/B3: 4.18756
Sterimol/B4: 9.09484	Sterimol/L: 17.029

Surface and Volume Properties
Accessible surface: 605.15	Positive charged surface: 406.074	Negative charged surface: 199.076	Volume: 341.25
Hydrophobic surface: 507.708	Hydrophilic surface: 97.442

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.