MMsINC Database Search


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MMsINC code: MMs01563458

Type: Neutral
Formula: C₂₂H₂₈N₂O₅

SMILES:

O1CCN(CC1)c1cc(OCC)c(NC(=O)c2ccccc2OC)cc1OCC

InChI:

InChI=1/C22H28N2O5/c1-4-28-20-15-18(24-10-12-27-13-11-24)21(29-5-2)14-17(20)23-22(25)16-8-6-7-9-19(16)26-3/h6-9,14-15H,4-5,10-13H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=193.507 kcal/mol

Physical Properties
Molecular Weight: 400.475 g/mol	logS: -4.37932	SlogP: 3.5815	Reactive groups: 0

Topological Properties
Globularity: 0.0533562	Sterimol/B1: 2.20041	Sterimol/B2: 2.96975	Sterimol/B3: 4.33748
Sterimol/B4: 12.2174	Sterimol/L: 17.4815

Surface and Volume Properties
Accessible surface: 718.663	Positive charged surface: 562.679	Negative charged surface: 155.983	Volume: 389.5
Hydrophobic surface: 612.31	Hydrophilic surface: 106.353

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.