MMsINC Database Search


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MMsINC code: MMs02878836

Type: Neutral
Formula: C₂₁H₂₆N₂O₄

SMILES:

O(CCCCCOc1ccc(NC(=O)C)cc1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C21H26N2O4/c1-16(24)22-18-6-10-20(11-7-18)26-14-4-3-5-15-27-21-12-8-19(9-13-21)23-17(2)25/h6-13H,3-5,14-15H2,1-2H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.087 kcal/mol

Physical Properties
Molecular Weight: 370.449 g/mol	logS: -4.30419	SlogP: 4.2315	Reactive groups: 0

Topological Properties
Globularity: 0.00655359	Sterimol/B1: 2.24534	Sterimol/B2: 2.44407	Sterimol/B3: 3.19169
Sterimol/B4: 5.46533	Sterimol/L: 26.3358

Surface and Volume Properties
Accessible surface: 718.132	Positive charged surface: 473.103	Negative charged surface: 245.029	Volume: 370.75
Hydrophobic surface: 603.886	Hydrophilic surface: 114.246

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: no related molecules available.