MMsINC Database Search


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MMsINC code: MMs01562157

Type: Neutral
Formula: C₂₂H₂₂N₂O₄

SMILES:

O=C1N(CCC1)c1ccc(cc1)C(OCC(=O)N1CCCc2c1cccc2)=O

InChI:

InChI=1/C22H22N2O4/c25-20-8-4-13-23(20)18-11-9-17(10-12-18)22(27)28-15-21(26)24-14-3-6-16-5-1-2-7-19(16)24/h1-2,5,7,9-12H,3-4,6,8,13-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.573 kcal/mol

Physical Properties
Molecular Weight: 378.428 g/mol	logS: -4.37132	SlogP: 2.94957	Reactive groups: 0

Topological Properties
Globularity: 0.00962466	Sterimol/B1: 2.69705	Sterimol/B2: 2.75419	Sterimol/B3: 3.24799
Sterimol/B4: 7.31273	Sterimol/L: 20.4811

Surface and Volume Properties
Accessible surface: 651.663	Positive charged surface: 419.728	Negative charged surface: 231.935	Volume: 359.125
Hydrophobic surface: 550.915	Hydrophilic surface: 100.748

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.