MMsINC Database Search


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MMsINC code: MMs00263124

Type: Neutral
Formula: C₂₂H₂₄N₂O₄

SMILES:

O(CC)c1ccc(NC(=O)C=2C(=O)N(c3c(cccc3)C=2O)CCCC)cc1

InChI:

InChI=1/C22H24N2O4/c1-3-5-14-24-18-9-7-6-8-17(18)20(25)19(22(24)27)21(26)23-15-10-12-16(13-11-15)28-4-2/h6-13,25H,3-5,14H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2772 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -5.21109	SlogP: 4.1398	Reactive groups: 0

Topological Properties
Globularity: 0.0197939	Sterimol/B1: 2.18002	Sterimol/B2: 2.23895	Sterimol/B3: 4.15268
Sterimol/B4: 9.8941	Sterimol/L: 19.1033

Surface and Volume Properties
Accessible surface: 666.946	Positive charged surface: 429.583	Negative charged surface: 237.363	Volume: 369.375
Hydrophobic surface: 526.029	Hydrophilic surface: 140.917

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.