MMsINC Database Search


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MMsINC code: MMs01368901

Type: Neutral
Formula: C₂₃H₂₆N₂O₄

SMILES:

O(C(=O)CNC(=O)c1ccc(cc1)-c1ccccc1)CC(=O)N1CCCCCC1

InChI:

InChI=1/C23H26N2O4/c26-21(25-14-6-1-2-7-15-25)17-29-22(27)16-24-23(28)20-12-10-19(11-13-20)18-8-4-3-5-9-18/h3-5,8-13H,1-2,6-7,14-17H2,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.931 kcal/mol

Physical Properties
Molecular Weight: 394.471 g/mol	logS: -5.38806	SlogP: 3.0292	Reactive groups: 1

Topological Properties
Globularity: 0.0148075	Sterimol/B1: 3.30651	Sterimol/B2: 3.49895	Sterimol/B3: 3.57361
Sterimol/B4: 6.77505	Sterimol/L: 22.7458

Surface and Volume Properties
Accessible surface: 702.907	Positive charged surface: 426.135	Negative charged surface: 265.7	Volume: 385.625
Hydrophobic surface: 584.791	Hydrophilic surface: 118.116

Pharmacophoric Properties
Hydrogen bond donors: 1	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.