MMsINC Database Search


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MMsINC code: MMs03730412

Type: Neutral
Formula: C₂₂H₂₂N₂O₄

SMILES:

O1C(C)=C(C(OCC)=O)C(C(C#N)=C1N)c1c2c(ccc1OCC)cccc2

InChI:

InChI=1/C22H22N2O4/c1-4-26-17-11-10-14-8-6-7-9-15(14)19(17)20-16(12-23)21(24)28-13(3)18(20)22(25)27-5-2/h6-11,20H,4-5,24H2,1-3H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0679 kcal/mol

Physical Properties
Molecular Weight: 378.428 g/mol	logS: -6.0692	SlogP: 3.88328	Reactive groups: 0

Topological Properties
Globularity: 0.315366	Sterimol/B1: 2.60209	Sterimol/B2: 4.26697	Sterimol/B3: 6.29732
Sterimol/B4: 7.51796	Sterimol/L: 12.9876

Surface and Volume Properties
Accessible surface: 589.198	Positive charged surface: 374.371	Negative charged surface: 209.409	Volume: 362.125
Hydrophobic surface: 417.711	Hydrophilic surface: 171.487

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.