MMsINC Database Search


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MMsINC code: MMs02011402

Type: Neutral
Formula: C₂₂H₂₄N₂O₄

SMILES:

O(CC)c1ccc(cc1OC)CNC(=O)C(=O)c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C22H24N2O4/c1-5-28-18-11-10-15(12-19(18)27-4)13-23-22(26)21(25)20-14(2)24(3)17-9-7-6-8-16(17)20/h6-12H,5,13H2,1-4H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.206 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -4.55553	SlogP: 4.01872	Reactive groups: 0

Topological Properties
Globularity: 0.0262098	Sterimol/B1: 2.61278	Sterimol/B2: 4.48668	Sterimol/B3: 4.53759
Sterimol/B4: 7.10457	Sterimol/L: 19.8519

Surface and Volume Properties
Accessible surface: 703.323	Positive charged surface: 467.744	Negative charged surface: 230.932	Volume: 376.375
Hydrophobic surface: 585.134	Hydrophilic surface: 118.189

Pharmacophoric Properties
Hydrogen bond donors: 1	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.