MMsINC Database Search


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MMsINC code: MMs00571156

Type: Neutral
Formula: C₂₂H₂₂N₂O₂

SMILES:

O(C)c1ccc(cc1)CCC(=O)Nc1ccc(cc1)Cc1ccncc1

InChI:

InChI=1/C22H22N2O2/c1-26-21-9-4-17(5-10-21)6-11-22(25)24-20-7-2-18(3-8-20)16-19-12-14-23-15-13-19/h2-5,7-10,12-15H,6,11,16H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.176 kcal/mol

Physical Properties
Molecular Weight: 346.43 g/mol	logS: -4.20688	SlogP: 4.25224	Reactive groups: 0

Topological Properties
Globularity: 0.0323339	Sterimol/B1: 3.33403	Sterimol/B2: 3.5373	Sterimol/B3: 4.09994
Sterimol/B4: 5.0847	Sterimol/L: 21.6924

Surface and Volume Properties
Accessible surface: 656.203	Positive charged surface: 463.204	Negative charged surface: 192.999	Volume: 353.125
Hydrophobic surface: 587.002	Hydrophilic surface: 69.201

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.