MMsINC Database Search


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

MMsINC code: MMs03084255

Type: Neutral
Formula: C₂₁H₁₇N₃O₃

SMILES:

O1c2c(C=C(C(=O)Nc3c4c(ccc3)cccc4)C1=N)c(cnc2C)CO

InChI:

InChI=1/C21H17N3O3/c1-12-19-16(14(11-25)10-23-12)9-17(20(22)27-19)21(26)24-18-8-4-6-13-5-2-3-7-15(13)18/h2-10,22,25H,11H2,1H3,(H,24,26)/b22-20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.42 kcal/mol

Physical Properties
Molecular Weight: 359.385 g/mol	logS: -5.68193	SlogP: 3.69369	Reactive groups: 0

Topological Properties
Globularity: 0.0137928	Sterimol/B1: 1.969	Sterimol/B2: 2.85037	Sterimol/B3: 2.85452
Sterimol/B4: 8.47584	Sterimol/L: 16.9676

Surface and Volume Properties
Accessible surface: 598.618	Positive charged surface: 373.615	Negative charged surface: 215.834	Volume: 332.875
Hydrophobic surface: 450.615	Hydrophilic surface: 148.003

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.