MMsINC Database Search


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

MMsINC code: MMs00196929

Type: Neutral
Formula: C₂₂H₂₀N₂O₃

SMILES:

O(CC(O)Cn1c2c(c3c1cccc3)cccc2)c1ccccc1\C=N\O

InChI:

InChI=1/C22H20N2O3/c25-17(15-27-22-12-6-1-7-16(22)13-23-26)14-24-20-10-4-2-8-18(20)19-9-3-5-11-21(19)24/h1-13,17,25-26H,14-15H2/b23-13+/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.908 kcal/mol

Physical Properties
Molecular Weight: 360.413 g/mol	logS: -4.87898	SlogP: 4.3089	Reactive groups: 0

Topological Properties
Globularity: 0.130804	Sterimol/B1: 3.49022	Sterimol/B2: 5.90171	Sterimol/B3: 6.00415
Sterimol/B4: 6.65657	Sterimol/L: 16.6646

Surface and Volume Properties
Accessible surface: 632.988	Positive charged surface: 364.606	Negative charged surface: 255.91	Volume: 351.125
Hydrophobic surface: 523.456	Hydrophilic surface: 109.532

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.