MMsINC Database Search


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MMsINC code: MMs01199728

Type: Neutral
Formula: C₂₂H₃₀N₂O₆

SMILES:

O1CC(N(C(=O)c2c(OC)cccc2OC)C12CCCCC2)C(=O)N1CCOCC1

InChI:

InChI=1/C22H30N2O6/c1-27-17-7-6-8-18(28-2)19(17)21(26)24-16(20(25)23-11-13-29-14-12-23)15-30-22(24)9-4-3-5-10-22/h6-8,16H,3-5,9-15H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=271.62 kcal/mol

Physical Properties
Molecular Weight: 418.49 g/mol	logS: -3.70242	SlogP: 2.064	Reactive groups: 0

Topological Properties
Globularity: 0.408462	Sterimol/B1: 2.41344	Sterimol/B2: 2.42163	Sterimol/B3: 8.17291
Sterimol/B4: 8.57596	Sterimol/L: 13.8413

Surface and Volume Properties
Accessible surface: 601.058	Positive charged surface: 503.259	Negative charged surface: 97.799	Volume: 390.125
Hydrophobic surface: 562.29	Hydrophilic surface: 38.768

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.