MMsINC Database Search


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

MMsINC code: MMs00736617

Type: Neutral
Formula: C₂₅H₂₄N₂O₃

SMILES:

O1CCN(CC1)C(=O)c1cc(NC(=O)C(c2ccccc2)c2ccccc2)ccc1

InChI:

InChI=1/C25H24N2O3/c28-24(23(19-8-3-1-4-9-19)20-10-5-2-6-11-20)26-22-13-7-12-21(18-22)25(29)27-14-16-30-17-15-27/h1-13,18,23H,14-17H2,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.253 kcal/mol

Physical Properties
Molecular Weight: 400.478 g/mol	logS: -5.39042	SlogP: 3.9296	Reactive groups: 0

Topological Properties
Globularity: 0.10397	Sterimol/B1: 2.65021	Sterimol/B2: 2.87664	Sterimol/B3: 5.45361
Sterimol/B4: 9.2903	Sterimol/L: 16.2659

Surface and Volume Properties
Accessible surface: 684.712	Positive charged surface: 439.507	Negative charged surface: 245.205	Volume: 392.625
Hydrophobic surface: 610.047	Hydrophilic surface: 74.665

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.