MMsINC Database Search


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MMsINC code: MMs00208709

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

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

InChI:

InChI=1/C21H22N2O4/c1-3-13-23-17-8-6-5-7-16(17)19(24)18(21(23)26)20(25)22-14-9-11-15(12-10-14)27-4-2/h5-12,24H,3-4,13H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3326 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -4.69587	SlogP: 3.7497	Reactive groups: 0

Topological Properties
Globularity: 0.0147614	Sterimol/B1: 2.19431	Sterimol/B2: 2.45938	Sterimol/B3: 3.0911
Sterimol/B4: 9.20314	Sterimol/L: 18.9942

Surface and Volume Properties
Accessible surface: 642.015	Positive charged surface: 407.997	Negative charged surface: 234.018	Volume: 352.125
Hydrophobic surface: 501.662	Hydrophilic surface: 140.353

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.