MMsINC Database Search


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MMsINC code: MMs00335205

Type: Neutral
Formula: C₂₂H₂₈N₂O₄

SMILES:

O(CC)c1cc(NC(=O)CCCC)c(OCC)cc1NC(=O)c1ccccc1

InChI:

InChI=1/C22H28N2O4/c1-4-7-13-21(25)23-17-14-20(28-6-3)18(15-19(17)27-5-2)24-22(26)16-11-9-8-10-12-16/h8-12,14-15H,4-7,13H2,1-3H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.584 kcal/mol

Physical Properties
Molecular Weight: 384.476 g/mol	logS: -5.55171	SlogP: 4.865	Reactive groups: 0

Topological Properties
Globularity: 0.0390803	Sterimol/B1: 2.51444	Sterimol/B2: 4.34515	Sterimol/B3: 5.80237
Sterimol/B4: 8.7013	Sterimol/L: 20.8607

Surface and Volume Properties
Accessible surface: 730.189	Positive charged surface: 510.864	Negative charged surface: 219.325	Volume: 385.25
Hydrophobic surface: 587.292	Hydrophilic surface: 142.897

Pharmacophoric Properties
Hydrogen bond donors: 2	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.