MMsINC Database Search


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MMsINC code: MMs01459140

Type: Neutral
Formula: C₂₁H₂₂N₂O₅

SMILES:

O(CCCC)c1ccc(cc1)C(OCC(=O)N1CC(=O)Nc2c1cccc2)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.95 kcal/mol

Physical Properties
Molecular Weight: 382.416 g/mol	logS: -5.10256	SlogP: 3.0076	Reactive groups: 0

Topological Properties
Globularity: 0.0120002	Sterimol/B1: 2.63839	Sterimol/B2: 3.03932	Sterimol/B3: 3.81208
Sterimol/B4: 7.28515	Sterimol/L: 21.1467

Surface and Volume Properties
Accessible surface: 680.836	Positive charged surface: 430.388	Negative charged surface: 250.448	Volume: 359.75
Hydrophobic surface: 506.622	Hydrophilic surface: 174.214

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.