MMsINC Database Search


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MMsINC code: MMs03835052

Type: Neutral
Formula: C₂₂H₂₈N₂O₃

SMILES:

O(Cc1ccc(cc1)C(=O)NCCC(=O)N)c1ccc(cc1)C(CC)(C)C

InChI:

InChI=1/C22H28N2O3/c1-4-22(2,3)18-9-11-19(12-10-18)27-15-16-5-7-17(8-6-16)21(26)24-14-13-20(23)25/h5-12H,4,13-15H2,1-3H3,(H2,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4196 kcal/mol

Physical Properties
Molecular Weight: 368.477 g/mol	logS: -6.04457	SlogP: 3.8248	Reactive groups: 0

Topological Properties
Globularity: 0.0281595	Sterimol/B1: 2.47221	Sterimol/B2: 3.83889	Sterimol/B3: 4.80443
Sterimol/B4: 5.12826	Sterimol/L: 23.3778

Surface and Volume Properties
Accessible surface: 697.945	Positive charged surface: 448.326	Negative charged surface: 249.619	Volume: 374.375
Hydrophobic surface: 481.39	Hydrophilic surface: 216.555

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.