MMsINC Database Search


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MMsINC code: MMs00159004

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

O(C)c1ccc(cc1)CNC(=O)C=1C(=O)N(c2c(cccc2)C=1O)CCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3473 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -4.3127	SlogP: 3.3037	Reactive groups: 0

Topological Properties
Globularity: 0.0703748	Sterimol/B1: 2.36278	Sterimol/B2: 3.18104	Sterimol/B3: 5.10208
Sterimol/B4: 8.92133	Sterimol/L: 18.3926

Surface and Volume Properties
Accessible surface: 642.832	Positive charged surface: 414.21	Negative charged surface: 228.622	Volume: 351.375
Hydrophobic surface: 505.579	Hydrophilic surface: 137.253

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.