MMsINC Database Search


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

MMsINC code: MMs02553753

Type: Neutral
Formula: C₂₁H₂₁NO₂

SMILES:

O(C(c1ccccc1)c1nccc2c1cccc2)C(=O)C(C)(C)C

InChI:

InChI=1/C21H21NO2/c1-21(2,3)20(23)24-19(16-10-5-4-6-11-16)18-17-12-8-7-9-15(17)13-14-22-18/h4-14,19H,1-3H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1398 kcal/mol

Physical Properties
Molecular Weight: 319.404 g/mol	logS: -4.91984	SlogP: 5.009	Reactive groups: 0

Topological Properties
Globularity: 0.243154	Sterimol/B1: 3.14164	Sterimol/B2: 3.39158	Sterimol/B3: 6.64224
Sterimol/B4: 8.34415	Sterimol/L: 14.003

Surface and Volume Properties
Accessible surface: 582.511	Positive charged surface: 352.342	Negative charged surface: 221.636	Volume: 328.625
Hydrophobic surface: 509.355	Hydrophilic surface: 73.156

Pharmacophoric Properties
Hydrogen bond donors: 0	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.