MMsINC Database Search


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MMsINC code: MMs02357324

Type: Neutral
Formula: C₂₂H₂₄N₂O₅

SMILES:

O(C)c1cc(ccc1OC)CCNC(=O)\C(=C/c1cc(OC)c(OC)cc1)\C#N

InChI:

InChI=1/C22H24N2O5/c1-26-18-7-5-15(12-20(18)28-3)9-10-24-22(25)17(14-23)11-16-6-8-19(27-2)21(13-16)29-4/h5-8,11-13H,9-10H2,1-4H3,(H,24,25)/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.42 kcal/mol

Physical Properties
Molecular Weight: 396.443 g/mol	logS: -4.45468	SlogP: 2.98685	Reactive groups: 0

Topological Properties
Globularity: 0.0392834	Sterimol/B1: 2.41001	Sterimol/B2: 3.32221	Sterimol/B3: 5.76172
Sterimol/B4: 6.1352	Sterimol/L: 22.3006

Surface and Volume Properties
Accessible surface: 725.582	Positive charged surface: 540.567	Negative charged surface: 185.015	Volume: 383.875
Hydrophobic surface: 591.677	Hydrophilic surface: 133.905

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.