MMsINC Database Search


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MMsINC code: MMs00320664

Type: Neutral
Formula: C₂₂H₂₂N₂O₅

SMILES:

O1c2c(OC1)cc1NC(=O)C(=Cc1c2)CN(Cc1ccccc1OC)C(=O)CC

InChI:

InChI=1/C22H22N2O5/c1-3-21(25)24(11-14-6-4-5-7-18(14)27-2)12-16-8-15-9-19-20(29-13-28-19)10-17(15)23-22(16)26/h4-10H,3,11-13H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7466 kcal/mol

Physical Properties
Molecular Weight: 394.427 g/mol	logS: -4.27387	SlogP: 3.4646	Reactive groups: 0

Topological Properties
Globularity: 0.0777855	Sterimol/B1: 2.19378	Sterimol/B2: 3.31653	Sterimol/B3: 4.31321
Sterimol/B4: 9.94959	Sterimol/L: 17.0742

Surface and Volume Properties
Accessible surface: 628.894	Positive charged surface: 431.419	Negative charged surface: 197.474	Volume: 369.25
Hydrophobic surface: 470.985	Hydrophilic surface: 157.909

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.