MMsINC Database Search


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MMsINC code: MMs01874010

Type: Neutral
Formula: C₂₂H₂₀N₂O₄

SMILES:

O1c2c(c3occ(c3c(c2)C)C)C(C)=C(CC(=O)NCc2ccncc2)C1=O

InChI:

InChI=1/C22H20N2O4/c1-12-8-17-20(21-19(12)13(2)11-27-21)14(3)16(22(26)28-17)9-18(25)24-10-15-4-6-23-7-5-15/h4-8,11H,9-10H2,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7137 kcal/mol

Physical Properties
Molecular Weight: 376.412 g/mol	logS: -5.75496	SlogP: 4.11004	Reactive groups: 0

Topological Properties
Globularity: 0.0299799	Sterimol/B1: 2.56383	Sterimol/B2: 3.43683	Sterimol/B3: 4.06912
Sterimol/B4: 6.53011	Sterimol/L: 19.1093

Surface and Volume Properties
Accessible surface: 641.327	Positive charged surface: 408.039	Negative charged surface: 227.512	Volume: 355.25
Hydrophobic surface: 528.876	Hydrophilic surface: 112.451

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.