MMsINC Database Search


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MMsINC code: MMs02004538

Type: Neutral
Formula: C₂₂H₂₂N₄O₄

SMILES:

O1CCN(CC1)C(=O)Cn1cc(c2c1cccc2)C(=O)C(=O)NCc1ncccc1

InChI:

InChI=1/C22H22N4O4/c27-20(25-9-11-30-12-10-25)15-26-14-18(17-6-1-2-7-19(17)26)21(28)22(29)24-13-16-5-3-4-8-23-16/h1-8,14H,9-13,15H2,(H,24,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.619 kcal/mol

Physical Properties
Molecular Weight: 406.442 g/mol	logS: -3.06701	SlogP: 1.927	Reactive groups: 0

Topological Properties
Globularity: 0.0504148	Sterimol/B1: 2.50461	Sterimol/B2: 3.64408	Sterimol/B3: 3.90589
Sterimol/B4: 9.90888	Sterimol/L: 19.307

Surface and Volume Properties
Accessible surface: 694.844	Positive charged surface: 467.051	Negative charged surface: 221.95	Volume: 380.375
Hydrophobic surface: 557.565	Hydrophilic surface: 137.279

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.