MMsINC Database Search


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

MMsINC code: MMs00915114

Type: Neutral
Formula: C₂₂H₂₅NO₂

SMILES:

O(CCn1cc(c2c1cccc2)C(=O)C)c1cc(ccc1C(C)C)C

InChI:

InChI=1/C22H25NO2/c1-15(2)18-10-9-16(3)13-22(18)25-12-11-23-14-20(17(4)24)19-7-5-6-8-21(19)23/h5-10,13-15H,11-12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6699 kcal/mol

Physical Properties
Molecular Weight: 335.447 g/mol	logS: -5.39061	SlogP: 5.62112	Reactive groups: 0

Topological Properties
Globularity: 0.188889	Sterimol/B1: 2.26922	Sterimol/B2: 3.24432	Sterimol/B3: 7.31093
Sterimol/B4: 8.30518	Sterimol/L: 15.4387

Surface and Volume Properties
Accessible surface: 644.531	Positive charged surface: 392.645	Negative charged surface: 246.224	Volume: 351.625
Hydrophobic surface: 556.777	Hydrophilic surface: 87.754

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.