MMsINC Database Search


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MMsINC code: MMs01355977

Type: Neutral
Formula: C₂₁H₂₂N₂O₅

SMILES:

O1c2c(cccc2)C(c2c1cccc2)C(OCC(=O)NC(=O)NC(C)(C)C)=O

InChI:

InChI=1/C21H22N2O5/c1-21(2,3)23-20(26)22-17(24)12-27-19(25)18-13-8-4-6-10-15(13)28-16-11-7-5-9-14(16)18/h4-11,18H,12H2,1-3H3,(H2,22,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3447 kcal/mol

Physical Properties
Molecular Weight: 382.416 g/mol	logS: -5.40222	SlogP: 3.0917	Reactive groups: 0

Topological Properties
Globularity: 0.0417611	Sterimol/B1: 2.88599	Sterimol/B2: 3.90631	Sterimol/B3: 5.19404
Sterimol/B4: 6.48966	Sterimol/L: 19.1293

Surface and Volume Properties
Accessible surface: 660.904	Positive charged surface: 410.195	Negative charged surface: 250.709	Volume: 358
Hydrophobic surface: 501.371	Hydrophilic surface: 159.533

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.