MMsINC Database Search


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

MMsINC code: MMs02622903

Type: Neutral
Formula: C₂₆H₂₅NO₄

SMILES:

O(C(=O)CNC(=O)C(c1ccccc1)c1ccccc1)CC(=O)c1cc(C)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.316 kcal/mol

Physical Properties
Molecular Weight: 415.489 g/mol	logS: -6.6902	SlogP: 3.97764	Reactive groups: 1

Topological Properties
Globularity: 0.0362054	Sterimol/B1: 3.53482	Sterimol/B2: 4.94575	Sterimol/B3: 5.04134
Sterimol/B4: 5.4076	Sterimol/L: 21.9383

Surface and Volume Properties
Accessible surface: 749.252	Positive charged surface: 433.535	Negative charged surface: 315.718	Volume: 410.75
Hydrophobic surface: 632.187	Hydrophilic surface: 117.065

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.