MMsINC Database Search


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MMsINC code: MMs02829886

Type: Neutral
Formula: C₂₂H₂₀N₂O₅

SMILES:

O(C(=O)c1cc(OC)ccc1)c1ccc(cc1OC)\C=C(/C(=O)NCC=C)\C#N

InChI:

InChI=1/C22H20N2O5/c1-4-10-24-21(25)17(14-23)11-15-8-9-19(20(12-15)28-3)29-22(26)16-6-5-7-18(13-16)27-2/h4-9,11-13H,1,10H2,2-3H3,(H,24,25)/b17-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.853 kcal/mol

Physical Properties
Molecular Weight: 392.411 g/mol	logS: -5.13484	SlogP: 3.13218	Reactive groups: 0

Topological Properties
Globularity: 0.0584223	Sterimol/B1: 2.66372	Sterimol/B2: 4.24991	Sterimol/B3: 5.00478
Sterimol/B4: 8.94552	Sterimol/L: 18.7656

Surface and Volume Properties
Accessible surface: 709.042	Positive charged surface: 458.002	Negative charged surface: 251.04	Volume: 373.5
Hydrophobic surface: 509.597	Hydrophilic surface: 199.445

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.