MMsINC Database Search


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MMsINC code: MMs01958489

Type: Neutral
Formula: C₂₂H₂₀N₂O₄

SMILES:

O1c2c(c3occ(c3c(c2)C)C)C(C)=C(CC(=O)Nc2ncc(cc2)C)C1=O

InChI:

InChI=1/C22H20N2O4/c1-11-5-6-17(23-9-11)24-18(25)8-15-14(4)20-16(28-22(15)26)7-12(2)19-13(3)10-27-21(19)20/h5-7,9-10H,8H2,1-4H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.718 kcal/mol

Physical Properties
Molecular Weight: 376.412 g/mol	logS: -6.28265	SlogP: 4.47436	Reactive groups: 0

Topological Properties
Globularity: 0.0964241	Sterimol/B1: 2.15235	Sterimol/B2: 4.3401	Sterimol/B3: 5.14188
Sterimol/B4: 7.06417	Sterimol/L: 18.5559

Surface and Volume Properties
Accessible surface: 639.549	Positive charged surface: 394.027	Negative charged surface: 240.026	Volume: 353.5
Hydrophobic surface: 533.282	Hydrophilic surface: 106.267

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.