MMsINC Database Search


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MMsINC code: MMs00267002

Type: Neutral
Formula: C₂₂H₂₄N₂O₄

SMILES:

O(C)c1cc(NC(=O)C=2C(=O)N(c3c(cccc3)C=2O)CCCCC)ccc1

InChI:

InChI=1/C22H24N2O4/c1-3-4-7-13-24-18-12-6-5-11-17(18)20(25)19(22(24)27)21(26)23-15-9-8-10-16(14-15)28-2/h5-6,8-12,14,25H,3-4,7,13H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.373 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -5.3991	SlogP: 4.1398	Reactive groups: 0

Topological Properties
Globularity: 0.0207628	Sterimol/B1: 2.28663	Sterimol/B2: 2.66423	Sterimol/B3: 3.5212
Sterimol/B4: 9.94165	Sterimol/L: 20.361

Surface and Volume Properties
Accessible surface: 668.152	Positive charged surface: 441.903	Negative charged surface: 226.25	Volume: 369.875
Hydrophobic surface: 544.494	Hydrophilic surface: 123.658

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.