MMsINC Database Search


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MMsINC code: MMs00687494

Type: Neutral
Formula: C₂₂H₂₂N₂O₅

SMILES:

OC=1c2c(N(CC(C)C)C(=O)C=1C(=O)Nc1ccc(cc1)C(OC)=O)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.284 kcal/mol

Physical Properties
Molecular Weight: 394.427 g/mol	logS: -4.90178	SlogP: 3.3836	Reactive groups: 0

Topological Properties
Globularity: 0.0196169	Sterimol/B1: 2.1819	Sterimol/B2: 3.0154	Sterimol/B3: 3.62183
Sterimol/B4: 9.25762	Sterimol/L: 18.9274

Surface and Volume Properties
Accessible surface: 654.896	Positive charged surface: 419.128	Negative charged surface: 235.767	Volume: 367.5
Hydrophobic surface: 492.806	Hydrophilic surface: 162.09

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.