MMsINC Database Search


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MMsINC code: MMs00639204

Type: Neutral
Formula: C₂₁H₂₆N₂O₄

SMILES:

O(CC)c1ccc(NC(=O)CCCC(=O)Nc2ccc(OCC)cc2)cc1

InChI:

InChI=1/C21H26N2O4/c1-3-26-18-12-8-16(9-13-18)22-20(24)6-5-7-21(25)23-17-10-14-19(15-11-17)27-4-2/h8-15H,3-7H2,1-2H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0023 kcal/mol

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

Topological Properties
Globularity: 0.0120796	Sterimol/B1: 2.46622	Sterimol/B2: 3.07908	Sterimol/B3: 3.0825
Sterimol/B4: 6.15348	Sterimol/L: 25.7956

Surface and Volume Properties
Accessible surface: 725.881	Positive charged surface: 495.256	Negative charged surface: 230.625	Volume: 370.375
Hydrophobic surface: 576.674	Hydrophilic surface: 149.207

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.