MMsINC Database Search


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MMsINC code: MMs01480862

Type: Neutral
Formula: C₂₁H₂₆N₂O₅

SMILES:

O=C1N(C2CCCCC2)C(=O)c2c1cc(cc2)C(OCC(=O)NCC(C)C)=O

InChI:

InChI=1/C21H26N2O5/c1-13(2)11-22-18(24)12-28-21(27)14-8-9-16-17(10-14)20(26)23(19(16)25)15-6-4-3-5-7-15/h8-10,13,15H,3-7,11-12H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7611 kcal/mol

Physical Properties
Molecular Weight: 386.448 g/mol	logS: -4.69092	SlogP: 2.5443	Reactive groups: 0

Topological Properties
Globularity: 0.0195207	Sterimol/B1: 2.79832	Sterimol/B2: 3.38361	Sterimol/B3: 4.56067
Sterimol/B4: 4.83218	Sterimol/L: 23.4453

Surface and Volume Properties
Accessible surface: 689.431	Positive charged surface: 463.569	Negative charged surface: 225.862	Volume: 370.25
Hydrophobic surface: 495.384	Hydrophilic surface: 194.047

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.