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MMsINC code: MMs00788653

Type: Neutral
Formula: C₂₂H₂₂N₂O₃

SMILES:

O(C)c1cc(N2CCCCC2)ccc1\C=C(\C#N)/c1ccc(cc1)C(O)=O

InChI:

InChI=1/C22H22N2O3/c1-27-21-14-20(24-11-3-2-4-12-24)10-9-18(21)13-19(15-23)16-5-7-17(8-6-16)22(25)26/h5-10,13-14H,2-4,11-12H2,1H3,(H,25,26)/b19-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.161 kcal/mol

Physical Properties
Molecular Weight: 362.429 g/mol	logS: -4.72046	SlogP: 4.44788	Reactive groups: 0

Topological Properties
Globularity: 0.127561	Sterimol/B1: 2.49483	Sterimol/B2: 2.59506	Sterimol/B3: 5.17936
Sterimol/B4: 10.329	Sterimol/L: 14.8303

Surface and Volume Properties
Accessible surface: 633.199	Positive charged surface: 433.946	Negative charged surface: 199.253	Volume: 356.75
Hydrophobic surface: 444.461	Hydrophilic surface: 188.738

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00788654
CHEMBRIDGE-ZINC04810096