MMsINC Database Search


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MMsINC code: MMs01958379

Type: Neutral
Formula: C₂₂H₂₀N₂O₄

SMILES:

O1c2c(cc3c(oc(C)c3C)c2)C(C)=C(CCC(=O)Nc2ncccc2)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.52 kcal/mol

Physical Properties
Molecular Weight: 376.412 g/mol	logS: -5.84357	SlogP: 4.55604	Reactive groups: 0

Topological Properties
Globularity: 0.036192	Sterimol/B1: 1.969	Sterimol/B2: 3.61383	Sterimol/B3: 4.0441
Sterimol/B4: 7.25928	Sterimol/L: 21.3133

Surface and Volume Properties
Accessible surface: 646.209	Positive charged surface: 390.339	Negative charged surface: 250.064	Volume: 355.25
Hydrophobic surface: 522.759	Hydrophilic surface: 123.45

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.