MMsINC Database Search


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MMsINC code: MMs00480024

Type: Neutral
Formula: C₂₂H₂₂N₂O₄

SMILES:

O=C1NC(C)=C(C(OCC)=O)C(N1C(=O)Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C22H22N2O4/c1-3-28-21(26)19-15(2)23-22(27)24(20(19)17-12-8-5-9-13-17)18(25)14-16-10-6-4-7-11-16/h4-13,20H,3,14H2,1-2H3,(H,23,27)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8019 kcal/mol

Physical Properties
Molecular Weight: 378.428 g/mol	logS: -4.95546	SlogP: 3.45477	Reactive groups: 0

Topological Properties
Globularity: 0.139956	Sterimol/B1: 2.84266	Sterimol/B2: 2.90284	Sterimol/B3: 6.46551
Sterimol/B4: 8.28306	Sterimol/L: 15.7043

Surface and Volume Properties
Accessible surface: 617.855	Positive charged surface: 388.626	Negative charged surface: 229.229	Volume: 360.75
Hydrophobic surface: 511.231	Hydrophilic surface: 106.624

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.