MMsINC Database Search


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MMsINC code: MMs00508959

Type: Neutral
Formula: C₂₂H₂₂N₂O₄

SMILES:

O(CC)c1cc2c(cc1OCC)CCN=C2CN1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C22H22N2O4/c1-3-27-19-11-14-9-10-23-18(17(14)12-20(19)28-4-2)13-24-21(25)15-7-5-6-8-16(15)22(24)26/h5-8,11-12H,3-4,9-10,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9145 kcal/mol

Physical Properties
Molecular Weight: 378.428 g/mol	logS: -5.0678	SlogP: 3.12537	Reactive groups: 0

Topological Properties
Globularity: 0.0459287	Sterimol/B1: 3.521	Sterimol/B2: 3.85682	Sterimol/B3: 4.06477
Sterimol/B4: 8.38426	Sterimol/L: 18.8197

Surface and Volume Properties
Accessible surface: 668.47	Positive charged surface: 453.186	Negative charged surface: 215.285	Volume: 362.875
Hydrophobic surface: 528.027	Hydrophilic surface: 140.443

Pharmacophoric Properties
Hydrogen bond donors: 0	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.