MMsINC Database Search


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MMsINC code: MMs01114881

Type: Neutral
Formula: C₂₂H₂₄N₂O₄

SMILES:

O(C(CC)C)c1c(cccc1OC)\C=C(\C(=O)Nc1cc(OC)ccc1)/C#N

InChI:

InChI=1/C22H24N2O4/c1-5-15(2)28-21-16(8-6-11-20(21)27-4)12-17(14-23)22(25)24-18-9-7-10-19(13-18)26-3/h6-13,15H,5H2,1-4H3,(H,24,25)/b17-12+/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.914 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -5.25498	SlogP: 4.42678	Reactive groups: 0

Topological Properties
Globularity: 0.0282507	Sterimol/B1: 2.46576	Sterimol/B2: 2.64738	Sterimol/B3: 3.88047
Sterimol/B4: 8.2091	Sterimol/L: 18.5613

Surface and Volume Properties
Accessible surface: 656.768	Positive charged surface: 442.368	Negative charged surface: 214.4	Volume: 376.125
Hydrophobic surface: 525.399	Hydrophilic surface: 131.369

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