MMsINC Database Search


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MMsINC code: MMs01575372

Type: Neutral
Formula: C₂₂H₂₆N₂O₄

SMILES:

O(C(=O)c1ccccc1NC(=O)c1cc(ccc1)C)CC(=O)NCCC(C)C

InChI:

InChI=1/C22H26N2O4/c1-15(2)11-12-23-20(25)14-28-22(27)18-9-4-5-10-19(18)24-21(26)17-8-6-7-16(3)13-17/h4-10,13,15H,11-12,14H2,1-3H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7644 kcal/mol

Physical Properties
Molecular Weight: 382.46 g/mol	logS: -5.94251	SlogP: 3.56642	Reactive groups: 0

Topological Properties
Globularity: 0.0181471	Sterimol/B1: 2.57373	Sterimol/B2: 3.10385	Sterimol/B3: 3.87171
Sterimol/B4: 9.97144	Sterimol/L: 21.5962

Surface and Volume Properties
Accessible surface: 711.084	Positive charged surface: 458.352	Negative charged surface: 252.732	Volume: 380.125
Hydrophobic surface: 563.953	Hydrophilic surface: 147.131

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.