MMsINC Database Search


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MMsINC code: MMs01399142

Type: Neutral
Formula: C₂₁H₂₀N₂O₄

SMILES:

O(C)c1ccc(cc1NC(=O)COC(=O)c1cc(nc2c1cccc2)C)C

InChI:

InChI=1/C21H20N2O4/c1-13-8-9-19(26-3)18(10-13)23-20(24)12-27-21(25)16-11-14(2)22-17-7-5-4-6-15(16)17/h4-11H,12H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.31 kcal/mol

Physical Properties
Molecular Weight: 364.401 g/mol	logS: -5.18927	SlogP: 3.65574	Reactive groups: 0

Topological Properties
Globularity: 0.0212313	Sterimol/B1: 2.20907	Sterimol/B2: 2.33962	Sterimol/B3: 4.50567
Sterimol/B4: 8.50518	Sterimol/L: 18.3504

Surface and Volume Properties
Accessible surface: 660.04	Positive charged surface: 430.165	Negative charged surface: 224.624	Volume: 347.875
Hydrophobic surface: 566.961	Hydrophilic surface: 93.079

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.