MMsINC Database Search


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

MMsINC code: MMs01862043

Type: Neutral
Formula: C₂₂H₁₇N₃O₅

SMILES:

O\1c2c(ccc(O)c2CN(CC#N)CC#N)C(=O)/C/1=C/c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C22H17N3O5/c1-29-22(28)15-4-2-14(3-5-15)12-19-20(27)16-6-7-18(26)17(21(16)30-19)13-25(10-8-23)11-9-24/h2-7,12,26H,10-11,13H2,1H3/b19-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.061 kcal/mol

Physical Properties
Molecular Weight: 403.394 g/mol	logS: -5.19446	SlogP: 2.91057	Reactive groups: 1

Topological Properties
Globularity: 0.0705123	Sterimol/B1: 3.01835	Sterimol/B2: 5.63685	Sterimol/B3: 5.91606
Sterimol/B4: 7.56148	Sterimol/L: 17.4074

Surface and Volume Properties
Accessible surface: 644.869	Positive charged surface: 386.114	Negative charged surface: 258.755	Volume: 368.875
Hydrophobic surface: 376.261	Hydrophilic surface: 268.608

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.