MMsINC Database Search


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

MMsINC code: MMs01402417

Type: Neutral
Formula: C₂₅H₂₅NO₃

SMILES:

O(C(=O)c1ccc(cc1)C(C)C)CC(=O)NC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C25H25NO3/c1-18(2)19-13-15-22(16-14-19)25(28)29-17-23(27)26-24(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-16,18,24H,17H2,1-2H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.488 kcal/mol

Physical Properties
Molecular Weight: 387.479 g/mol	logS: -6.97934	SlogP: 4.9681	Reactive groups: 0

Topological Properties
Globularity: 0.0667719	Sterimol/B1: 4.28056	Sterimol/B2: 4.47964	Sterimol/B3: 4.70182
Sterimol/B4: 5.97878	Sterimol/L: 19.8695

Surface and Volume Properties
Accessible surface: 712.272	Positive charged surface: 422.043	Negative charged surface: 290.229	Volume: 394
Hydrophobic surface: 598.493	Hydrophilic surface: 113.779

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.