MMsINC Database Search


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

MMsINC code: MMs00159430

Type: Neutral
Formula: C₂₁H₂₄N₂O₃

SMILES:

O(CC(=O)N1CCN(CC1)C(=O)Cc1ccccc1)c1cc(ccc1)C

InChI:

InChI=1/C21H24N2O3/c1-17-6-5-9-19(14-17)26-16-21(25)23-12-10-22(11-13-23)20(24)15-18-7-3-2-4-8-18/h2-9,14H,10-13,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.429 kcal/mol

Physical Properties
Molecular Weight: 352.434 g/mol	logS: -4.02055	SlogP: 2.28729	Reactive groups: 0

Topological Properties
Globularity: 0.0296176	Sterimol/B1: 3.39004	Sterimol/B2: 4.05134	Sterimol/B3: 4.77703
Sterimol/B4: 4.87564	Sterimol/L: 21.691

Surface and Volume Properties
Accessible surface: 653.294	Positive charged surface: 421.32	Negative charged surface: 231.975	Volume: 351.625
Hydrophobic surface: 586.084	Hydrophilic surface: 67.21

Pharmacophoric Properties
Hydrogen bond donors: 0	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.