MMsINC Database Search


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MMsINC code: MMs02816548

Type: Neutral
Formula: C₂₁H₂₃NO₂

SMILES:

O(C(C)(C)C)C(=O)Cc1cc2c(n(cc2)Cc2ccccc2)cc1

InChI:

InChI=1/C21H23NO2/c1-21(2,3)24-20(23)14-17-9-10-19-18(13-17)11-12-22(19)15-16-7-5-4-6-8-16/h4-13H,14-15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5642 kcal/mol

Physical Properties
Molecular Weight: 321.42 g/mol	logS: -4.76152	SlogP: 4.84017	Reactive groups: 1

Topological Properties
Globularity: 0.0553583	Sterimol/B1: 3.46772	Sterimol/B2: 3.79642	Sterimol/B3: 4.21754
Sterimol/B4: 6.01095	Sterimol/L: 18.3039

Surface and Volume Properties
Accessible surface: 616.119	Positive charged surface: 377.141	Negative charged surface: 232.674	Volume: 333.875
Hydrophobic surface: 518.353	Hydrophilic surface: 97.766

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Ions/Tautomers related molecules: no related molecules available.