MMsINC Database Search


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MMsINC code: MMs00688228

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

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

InChI:

InChI=1/C21H22N2O4/c1-13(2)12-23-17-10-5-4-9-16(17)19(24)18(21(23)26)20(25)22-14-7-6-8-15(11-14)27-3/h4-11,13,24H,12H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.903 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -4.57043	SlogP: 3.6056	Reactive groups: 0

Topological Properties
Globularity: 0.0240765	Sterimol/B1: 2.26796	Sterimol/B2: 2.915	Sterimol/B3: 3.60021
Sterimol/B4: 9.10436	Sterimol/L: 17.9266

Surface and Volume Properties
Accessible surface: 618.177	Positive charged surface: 399.442	Negative charged surface: 218.735	Volume: 349.625
Hydrophobic surface: 480.476	Hydrophilic surface: 137.701

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.