MMsINC Database Search


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MMsINC code: MMs01154075

Type: Neutral
Formula: C₂₁H₃₀N₂O₅

SMILES:

o1c(ccc1C)CN(C(=O)CNCCOC)CCc1cc(OC)c(OC)cc1

InChI:

InChI=1/C21H30N2O5/c1-16-5-7-18(28-16)15-23(21(24)14-22-10-12-25-2)11-9-17-6-8-19(26-3)20(13-17)27-4/h5-8,13,22H,9-12,14-15H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.134 kcal/mol

Physical Properties
Molecular Weight: 390.48 g/mol	logS: -3.32969	SlogP: 2.67889	Reactive groups: 0

Topological Properties
Globularity: 0.0599714	Sterimol/B1: 2.34485	Sterimol/B2: 2.39389	Sterimol/B3: 5.02099
Sterimol/B4: 12.594	Sterimol/L: 19.3483

Surface and Volume Properties
Accessible surface: 745.405	Positive charged surface: 574.366	Negative charged surface: 171.039	Volume: 393.75
Hydrophobic surface: 665.051	Hydrophilic surface: 80.354

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.