MMsINC Database Search


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MMsINC code: MMs00330987

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O1CCN(CC1)c1ccc(NC\C=C\c2ccccc2)cc1C(O)=O

InChI:

InChI=1/C20H22N2O3/c23-20(24)18-15-17(8-9-19(18)22-11-13-25-14-12-22)21-10-4-7-16-5-2-1-3-6-16/h1-9,15,21H,10-14H2,(H,23,24)/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.456 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -3.64335	SlogP: 3.3467	Reactive groups: 0

Topological Properties
Globularity: 0.0393976	Sterimol/B1: 3.41637	Sterimol/B2: 3.70576	Sterimol/B3: 3.77855
Sterimol/B4: 5.49338	Sterimol/L: 19.5172

Surface and Volume Properties
Accessible surface: 622.113	Positive charged surface: 418.96	Negative charged surface: 203.153	Volume: 333.125
Hydrophobic surface: 485.946	Hydrophilic surface: 136.167

Pharmacophoric Properties
Hydrogen bond donors: 3	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.