MMsINC Database Search


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MMsINC code: MMs00809473

Type: Neutral
Formula: C₂₂H₂₈N₂O₃

SMILES:

O(C)c1cc(NC(=O)c2ccc(cc2)C(C)C)ccc1NC(=O)CCCC

InChI:

InChI=1/C22H28N2O3/c1-5-6-7-21(25)24-19-13-12-18(14-20(19)27-4)23-22(26)17-10-8-16(9-11-17)15(2)3/h8-15H,5-7H2,1-4H3,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.668 kcal/mol

Physical Properties
Molecular Weight: 368.477 g/mol	logS: -6.35127	SlogP: 5.1996	Reactive groups: 0

Topological Properties
Globularity: 0.0250553	Sterimol/B1: 2.3072	Sterimol/B2: 2.5749	Sterimol/B3: 3.96722
Sterimol/B4: 8.43078	Sterimol/L: 22.9318

Surface and Volume Properties
Accessible surface: 702.416	Positive charged surface: 496.766	Negative charged surface: 205.651	Volume: 375
Hydrophobic surface: 560.544	Hydrophilic surface: 141.872

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.