MMsINC Database Search


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MMsINC code: MMs03168378

Type: Neutral
Formula: C₂₂H₂₃NO₂

SMILES:

O(C(=O)c1cc(nc2c1cccc2)C)Cc1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C22H23NO2/c1-15-13-19(18-7-5-6-8-20(18)23-15)21(24)25-14-16-9-11-17(12-10-16)22(2,3)4/h5-13H,14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.971 kcal/mol

Physical Properties
Molecular Weight: 333.431 g/mol	logS: -6.45602	SlogP: 5.46412	Reactive groups: 0

Topological Properties
Globularity: 0.0437543	Sterimol/B1: 2.06976	Sterimol/B2: 3.63105	Sterimol/B3: 3.69436
Sterimol/B4: 8.21713	Sterimol/L: 18.7207

Surface and Volume Properties
Accessible surface: 629.933	Positive charged surface: 388.176	Negative charged surface: 236.714	Volume: 346.25
Hydrophobic surface: 528.127	Hydrophilic surface: 101.806

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

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Ions/Tautomers related molecules: no related molecules available.