MMsINC Database Search


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MMsINC code: MMs00786268

Type: Neutral
Formula: C₂₂H₂₈N₂O₃

SMILES:

O(CCCC)c1ccc(cc1)CC(=O)NCC(=O)NCCc1ccccc1

InChI:

InChI=1/C22H28N2O3/c1-2-3-15-27-20-11-9-19(10-12-20)16-21(25)24-17-22(26)23-14-13-18-7-5-4-6-8-18/h4-12H,2-3,13-17H2,1H3,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2943 kcal/mol

Physical Properties
Molecular Weight: 368.477 g/mol	logS: -4.689	SlogP: 2.88304	Reactive groups: 0

Topological Properties
Globularity: 0.0193179	Sterimol/B1: 2.37178	Sterimol/B2: 2.94703	Sterimol/B3: 4.22172
Sterimol/B4: 6.05146	Sterimol/L: 26.114

Surface and Volume Properties
Accessible surface: 738.008	Positive charged surface: 500.656	Negative charged surface: 237.351	Volume: 381.875
Hydrophobic surface: 610.427	Hydrophilic surface: 127.581

Pharmacophoric Properties
Hydrogen bond donors: 2	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.