MMsINC Database Search


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MMsINC code: MMs00205983

Type: Neutral
Formula: C₂₁H₂₆N₂O₅

SMILES:

O(CC)c1cc(NC(=O)CC)c(OCC)cc1NC(=O)c1cc(OC)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.175 kcal/mol

Physical Properties
Molecular Weight: 386.448 g/mol	logS: -4.57165	SlogP: 4.0934	Reactive groups: 0

Topological Properties
Globularity: 0.0378246	Sterimol/B1: 2.46308	Sterimol/B2: 4.45555	Sterimol/B3: 6.4053
Sterimol/B4: 8.1115	Sterimol/L: 19.9373

Surface and Volume Properties
Accessible surface: 711.311	Positive charged surface: 514.987	Negative charged surface: 196.324	Volume: 377.125
Hydrophobic surface: 558.798	Hydrophilic surface: 152.513

Pharmacophoric Properties
Hydrogen bond donors: 2	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.