MMsINC Database Search


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MMsINC code: MMs00859975

Type: Neutral
Formula: C₂₂H₂₂N₂O₄

SMILES:

O(C(=O)c1cnc2c(cc(cc2)C(OC)=O)c1Nc1ccc(cc1C)C)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.787 kcal/mol

Physical Properties
Molecular Weight: 378.428 g/mol	logS: -5.3188	SlogP: 4.55854	Reactive groups: 0

Topological Properties
Globularity: 0.135734	Sterimol/B1: 3.25367	Sterimol/B2: 4.12944	Sterimol/B3: 4.67351
Sterimol/B4: 9.73109	Sterimol/L: 18.0753

Surface and Volume Properties
Accessible surface: 661.567	Positive charged surface: 463.877	Negative charged surface: 194.775	Volume: 365.625
Hydrophobic surface: 552.399	Hydrophilic surface: 109.168

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.