MMsINC Database Search


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MMsINC code: MMs00249212

Type: Neutral
Formula: C₂₂H₂₂N₂O₅

SMILES:

O1c2cc(ccc2OC1)CN(CC1=Cc2cc(OC)ccc2NC1=O)C(=O)CC

InChI:

InChI=1/C22H22N2O5/c1-3-21(25)24(11-14-4-7-19-20(8-14)29-13-28-19)12-16-9-15-10-17(27-2)5-6-18(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)=86.2107 kcal/mol

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

Topological Properties
Globularity: 0.0425043	Sterimol/B1: 2.25851	Sterimol/B2: 3.03792	Sterimol/B3: 3.76317
Sterimol/B4: 9.56324	Sterimol/L: 19.3137

Surface and Volume Properties
Accessible surface: 652.669	Positive charged surface: 454.384	Negative charged surface: 198.285	Volume: 367.125
Hydrophobic surface: 491.574	Hydrophilic surface: 161.095

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.