MMsINC Database Search


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MMsINC code: MMs01636730

Type: Neutral
Formula: C₂₁H₂₆N₂O₄

SMILES:

O(Cc1ccccc1)c1ccc(OCC(=O)N(CC(=O)NCCC)C)cc1

InChI:

InChI=1/C21H26N2O4/c1-3-13-22-20(24)14-23(2)21(25)16-27-19-11-9-18(10-12-19)26-15-17-7-5-4-6-8-17/h4-12H,3,13-16H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7445 kcal/mol

Physical Properties
Molecular Weight: 370.449 g/mol	logS: -4.02167	SlogP: 2.8954	Reactive groups: 0

Topological Properties
Globularity: 0.0322589	Sterimol/B1: 2.36606	Sterimol/B2: 3.08453	Sterimol/B3: 5.1524
Sterimol/B4: 6.65403	Sterimol/L: 24.6797

Surface and Volume Properties
Accessible surface: 715.141	Positive charged surface: 476.096	Negative charged surface: 239.044	Volume: 371.5
Hydrophobic surface: 596.36	Hydrophilic surface: 118.781

Pharmacophoric Properties
Hydrogen bond donors: 1	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.