MMsINC Database Search


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MMsINC code: MMs02890227

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

O(CCCCC)c1ccc(cc1)-c1nn(c(c1)C(OC)=O)-c1ccccc1

InChI:

InChI=1/C22H24N2O3/c1-3-4-8-15-27-19-13-11-17(12-14-19)20-16-21(22(25)26-2)24(23-20)18-9-6-5-7-10-18/h5-7,9-14,16H,3-4,8,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8908 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -6.07842	SlogP: 4.8949	Reactive groups: 0

Topological Properties
Globularity: 0.0120705	Sterimol/B1: 2.80248	Sterimol/B2: 3.12471	Sterimol/B3: 4.09848
Sterimol/B4: 5.89322	Sterimol/L: 22.0623

Surface and Volume Properties
Accessible surface: 683.615	Positive charged surface: 448.991	Negative charged surface: 234.623	Volume: 367.75
Hydrophobic surface: 599.086	Hydrophilic surface: 84.529

Pharmacophoric Properties
Hydrogen bond donors: 0	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.