MMsINC Database Search


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MMsINC code: MMs00937300

Type: Neutral
Formula: C₂₂H₂₄N₂O₄

SMILES:

O(C)c1cc2c(cc1OC)C(=O)N(C=C2C(=O)N(C)c1cc(ccc1)C)CC

InChI:

InChI=1/C22H24N2O4/c1-6-24-13-18(21(25)23(3)15-9-7-8-14(2)10-15)16-11-19(27-4)20(28-5)12-17(16)22(24)26/h7-13H,6H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.586 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -4.62191	SlogP: 3.49182	Reactive groups: 0

Topological Properties
Globularity: 0.0902062	Sterimol/B1: 2.55454	Sterimol/B2: 3.19346	Sterimol/B3: 4.54825
Sterimol/B4: 11.4474	Sterimol/L: 17.1031

Surface and Volume Properties
Accessible surface: 647.558	Positive charged surface: 460.58	Negative charged surface: 186.978	Volume: 370.125
Hydrophobic surface: 559.86	Hydrophilic surface: 87.698

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.