MMsINC Database Search


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

MMsINC code: MMs00432282

Type: Neutral
Formula: C₂₂H₁₅NO₃

SMILES:

O=C1c2c(C(=O)c3c1cccc3)c(NC(=O)c1ccccc1)ccc2C

InChI:

InChI=1/C22H15NO3/c1-13-11-12-17(23-22(26)14-7-3-2-4-8-14)19-18(13)20(24)15-9-5-6-10-16(15)21(19)25/h2-12H,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.463 kcal/mol

Physical Properties
Molecular Weight: 341.366 g/mol	logS: -6.32891	SlogP: 4.02272	Reactive groups: 0

Topological Properties
Globularity: 0.0103634	Sterimol/B1: 2.47326	Sterimol/B2: 2.51936	Sterimol/B3: 2.66951
Sterimol/B4: 9.66259	Sterimol/L: 15.9875

Surface and Volume Properties
Accessible surface: 564.483	Positive charged surface: 306.259	Negative charged surface: 258.224	Volume: 320.625
Hydrophobic surface: 485.675	Hydrophilic surface: 78.808

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.