MMsINC Database Search


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MMsINC code: MMs01556262

Type: Neutral
Formula: C₂₂H₂₀N₂O₄

SMILES:

O(C(=O)c1c2c(ccc1)cccc2)C(C(=O)Nc1ccc(NC(=O)C)cc1)C

InChI:

InChI=1/C22H20N2O4/c1-14(21(26)24-18-12-10-17(11-13-18)23-15(2)25)28-22(27)20-9-5-7-16-6-3-4-8-19(16)20/h3-14H,1-2H3,(H,23,25)(H,24,26)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.121 kcal/mol

Physical Properties
Molecular Weight: 376.412 g/mol	logS: -6.17758	SlogP: 3.9822	Reactive groups: 0

Topological Properties
Globularity: 0.0446793	Sterimol/B1: 2.28032	Sterimol/B2: 2.40907	Sterimol/B3: 5.59676
Sterimol/B4: 7.47105	Sterimol/L: 21.3923

Surface and Volume Properties
Accessible surface: 670.025	Positive charged surface: 375.897	Negative charged surface: 283.03	Volume: 357.5
Hydrophobic surface: 537.987	Hydrophilic surface: 132.038

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.