MMsINC Database Search


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MMsINC code: MMs03302534

Type: Neutral
Formula: C₂₁H₂₆N₂O₅

SMILES:

O(CC(=O)NNC(=O)c1cc(OC)c(OC)cc1)c1cc(ccc1C(C)C)C

InChI:

InChI=1/C21H26N2O5/c1-13(2)16-8-6-14(3)10-18(16)28-12-20(24)22-23-21(25)15-7-9-17(26-4)19(11-15)27-5/h6-11,13H,12H2,1-5H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.986 kcal/mol

Physical Properties
Molecular Weight: 386.448 g/mol	logS: -5.42581	SlogP: 2.97562	Reactive groups: 0

Topological Properties
Globularity: 0.0146892	Sterimol/B1: 2.01939	Sterimol/B2: 3.62049	Sterimol/B3: 3.62813
Sterimol/B4: 8.86406	Sterimol/L: 19.8591

Surface and Volume Properties
Accessible surface: 712.382	Positive charged surface: 493.459	Negative charged surface: 218.923	Volume: 378.75
Hydrophobic surface: 548.792	Hydrophilic surface: 163.59

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.