MMsINC Database Search


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

MMsINC code: MMs00893262

Type: Neutral
Formula: C₂₅H₂₈N₂O₃

SMILES:

O(C(=O)c1cc(n(c1C)-c1cc(ccc1)C(=O)NC(CC)C)-c1ccccc1)CC

InChI:

InChI=1/C25H28N2O3/c1-5-17(3)26-24(28)20-13-10-14-21(15-20)27-18(4)22(25(29)30-6-2)16-23(27)19-11-8-7-9-12-19/h7-17H,5-6H2,1-4H3,(H,26,28)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.233 kcal/mol

Physical Properties
Molecular Weight: 404.51 g/mol	logS: -5.9658	SlogP: 5.15772	Reactive groups: 0

Topological Properties
Globularity: 0.0565019	Sterimol/B1: 2.54688	Sterimol/B2: 5.63644	Sterimol/B3: 5.8688
Sterimol/B4: 6.89849	Sterimol/L: 19.5933

Surface and Volume Properties
Accessible surface: 733.578	Positive charged surface: 461.033	Negative charged surface: 272.545	Volume: 412.375
Hydrophobic surface: 595.441	Hydrophilic surface: 138.137

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.