MMsINC Database Search


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

MMsINC code: MMs01412503

Type: Neutral
Formula: C₂₂H₁₉NO₄

SMILES:

O(C(=O)c1cc2c(cc1)cccc2)C(C(=O)Nc1cc(ccc1)C(=O)C)C

InChI:

InChI=1/C22H19NO4/c1-14(24)17-8-5-9-20(13-17)23-21(25)15(2)27-22(26)19-11-10-16-6-3-4-7-18(16)12-19/h3-13,15H,1-2H3,(H,23,25)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.566 kcal/mol

Physical Properties
Molecular Weight: 361.397 g/mol	logS: -6.2804	SlogP: 4.2264	Reactive groups: 0

Topological Properties
Globularity: 0.030342	Sterimol/B1: 2.1279	Sterimol/B2: 2.62615	Sterimol/B3: 4.1801
Sterimol/B4: 8.74572	Sterimol/L: 18.8967

Surface and Volume Properties
Accessible surface: 647.718	Positive charged surface: 346.317	Negative charged surface: 291.308	Volume: 348.25
Hydrophobic surface: 517.791	Hydrophilic surface: 129.927

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