MMsINC Database Search


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MMsINC code: MMs00263154

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

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

InChI:

InChI=1/C21H22N2O4/c1-3-13-27-15-11-9-14(10-12-15)22-20(25)18-19(24)16-7-5-6-8-17(16)23(4-2)21(18)26/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)=95.3012 kcal/mol

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

Topological Properties
Globularity: 0.0171789	Sterimol/B1: 2.43478	Sterimol/B2: 3.45658	Sterimol/B3: 4.17047
Sterimol/B4: 6.10846	Sterimol/L: 20.591

Surface and Volume Properties
Accessible surface: 651.44	Positive charged surface: 410.858	Negative charged surface: 240.582	Volume: 352.25
Hydrophobic surface: 506.951	Hydrophilic surface: 144.489

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.