MMsINC Database Search


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

MMsINC code: MMs01590761

Type: Neutral
Formula: C₂₆H₂₅NO₄

SMILES:

O(Cc1ccccc1)c1cc(ccc1)\C=C\C(=O)c1ccc(OCC(=O)N(C)C)cc1

InChI:

InChI=1/C26H25NO4/c1-27(2)26(29)19-31-23-14-12-22(13-15-23)25(28)16-11-20-9-6-10-24(17-20)30-18-21-7-4-3-5-8-21/h3-17H,18-19H2,1-2H3/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.194 kcal/mol

Physical Properties
Molecular Weight: 415.489 g/mol	logS: -5.89875	SlogP: 4.8951	Reactive groups: 1

Topological Properties
Globularity: 0.0115628	Sterimol/B1: 3.41668	Sterimol/B2: 3.61607	Sterimol/B3: 3.61964
Sterimol/B4: 7.09024	Sterimol/L: 25.7399

Surface and Volume Properties
Accessible surface: 772.223	Positive charged surface: 468.883	Negative charged surface: 303.34	Volume: 414.375
Hydrophobic surface: 682.601	Hydrophilic surface: 89.622

Pharmacophoric Properties
Hydrogen bond donors: 0	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.