MMsINC Database Search


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MMsINC code: MMs00810338

Type: Neutral
Formula: C₂₁H₂₆N₂O₅

SMILES:

O(CC)c1c(OCC)cc(cc1OCC)C(O\N=C(/N)\c1cc(ccc1)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.274 kcal/mol

Physical Properties
Molecular Weight: 386.448 g/mol	logS: -5.53492	SlogP: 3.66842	Reactive groups: 0

Topological Properties
Globularity: 0.013156	Sterimol/B1: 2.54097	Sterimol/B2: 2.54107	Sterimol/B3: 3.24628
Sterimol/B4: 11.2429	Sterimol/L: 19.8213

Surface and Volume Properties
Accessible surface: 722.268	Positive charged surface: 488.105	Negative charged surface: 234.164	Volume: 379.5
Hydrophobic surface: 544.43	Hydrophilic surface: 177.838

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.