MMsINC Database Search


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MMsINC code: MMs01758181

Type: Neutral
Formula: C₂₂H₂₂N₂O₅

SMILES:

O1c2cc(ccc2OC1)CNC(=O)C=1C(=O)N(c2c(cccc2)C=1O)CC(C)C

InChI:

InChI=1/C22H22N2O5/c1-13(2)11-24-16-6-4-3-5-15(16)20(25)19(22(24)27)21(26)23-10-14-7-8-17-18(9-14)29-12-28-17/h3-9,13,25H,10-12H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6555 kcal/mol

Physical Properties
Molecular Weight: 394.427 g/mol	logS: -4.41919	SlogP: 3.2698	Reactive groups: 0

Topological Properties
Globularity: 0.0604077	Sterimol/B1: 2.35557	Sterimol/B2: 3.06827	Sterimol/B3: 4.91816
Sterimol/B4: 9.02054	Sterimol/L: 18.0778

Surface and Volume Properties
Accessible surface: 654.895	Positive charged surface: 412.931	Negative charged surface: 241.963	Volume: 365.375
Hydrophobic surface: 458.164	Hydrophilic surface: 196.731

Pharmacophoric Properties
Hydrogen bond donors: 2	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.