MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01721174

Type: Neutral
Formula: C₂₂H₂₈N₂O₃

SMILES:

O(CC)c1ccc(cc1)C(=O)NC(C(C)C)C(=O)Nc1cc(cc(c1)C)C

InChI:

InChI=1/C22H28N2O3/c1-6-27-19-9-7-17(8-10-19)21(25)24-20(14(2)3)22(26)23-18-12-15(4)11-16(5)13-18/h7-14,20H,6H2,1-5H3,(H,23,26)(H,24,25)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.804 kcal/mol

Physical Properties
Molecular Weight: 368.477 g/mol	logS: -5.58362	SlogP: 4.09524	Reactive groups: 0

Topological Properties
Globularity: 0.0458627	Sterimol/B1: 3.43686	Sterimol/B2: 3.4451	Sterimol/B3: 4.45439
Sterimol/B4: 8.51941	Sterimol/L: 20.2732

Surface and Volume Properties
Accessible surface: 688.928	Positive charged surface: 449.888	Negative charged surface: 239.04	Volume: 377.875
Hydrophobic surface: 571.831	Hydrophilic surface: 117.097

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.