MMsINC Database Search


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MMsINC code: MMs01647435

Type: Neutral
Formula: C₂₂H₂₆N₂O₃

SMILES:

O(c1ccc(cc1)C)c1ccc(NC(=O)CNC(=O)C2CCCCC2)cc1

InChI:

InChI=1/C22H26N2O3/c1-16-7-11-19(12-8-16)27-20-13-9-18(10-14-20)24-21(25)15-23-22(26)17-5-3-2-4-6-17/h7-14,17H,2-6,15H2,1H3,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3952 kcal/mol

Physical Properties
Molecular Weight: 366.461 g/mol	logS: -5.87069	SlogP: 4.42232	Reactive groups: 0

Topological Properties
Globularity: 0.0419745	Sterimol/B1: 2.32527	Sterimol/B2: 2.5213	Sterimol/B3: 5.63656
Sterimol/B4: 6.36038	Sterimol/L: 21.7506

Surface and Volume Properties
Accessible surface: 682.167	Positive charged surface: 459.281	Negative charged surface: 222.886	Volume: 365.75
Hydrophobic surface: 595.858	Hydrophilic surface: 86.309

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