MMsINC Database Search


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MMsINC code: MMs02995857

Type: Neutral
Formula: C₂₂H₂₈N₂O₃

SMILES:

O(C(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)Nc1cc(C)c(cc1)C

InChI:

InChI=1/C22H28N2O3/c1-15-11-12-18(13-16(15)2)23-20(25)19(14-17-9-7-6-8-10-17)24-21(26)27-22(3,4)5/h6-13,19H,14H2,1-5H3,(H,23,25)(H,24,26)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.031 kcal/mol

Physical Properties
Molecular Weight: 368.477 g/mol	logS: -5.5952	SlogP: 4.37791	Reactive groups: 0

Topological Properties
Globularity: 0.0406175	Sterimol/B1: 3.37975	Sterimol/B2: 3.65525	Sterimol/B3: 3.84887
Sterimol/B4: 7.03849	Sterimol/L: 17.7092

Surface and Volume Properties
Accessible surface: 651.659	Positive charged surface: 412.632	Negative charged surface: 239.026	Volume: 378.375
Hydrophobic surface: 544.136	Hydrophilic surface: 107.523

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.