MMsINC Database Search


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MMsINC code: MMs01469632

Type: Neutral
Formula: C₂₂H₂₄N₂O₅

SMILES:

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

InChI:

InChI=1/C22H24N2O5/c1-2-3-6-13-28-17-11-9-16(10-12-17)22(27)29-15-21(26)24-14-20(25)23-18-7-4-5-8-19(18)24/h4-5,7-12H,2-3,6,13-15H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.848 kcal/mol

Physical Properties
Molecular Weight: 396.443 g/mol	logS: -5.61778	SlogP: 3.3977	Reactive groups: 0

Topological Properties
Globularity: 0.0112501	Sterimol/B1: 2.69933	Sterimol/B2: 3.00964	Sterimol/B3: 3.28125
Sterimol/B4: 8.26225	Sterimol/L: 22.2367

Surface and Volume Properties
Accessible surface: 712.613	Positive charged surface: 459.53	Negative charged surface: 253.083	Volume: 377.375
Hydrophobic surface: 540.651	Hydrophilic surface: 171.962

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.