MMsINC Database Search


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MMsINC code: MMs00162657

Type: Neutral
Formula: C₂₂H₂₆N₂O₃

SMILES:

O(CC)c1ccccc1NC(=O)C1CCN(CC1)C(=O)Cc1ccccc1

InChI:

InChI=1/C22H26N2O3/c1-2-27-20-11-7-6-10-19(20)23-22(26)18-12-14-24(15-13-18)21(25)16-17-8-4-3-5-9-17/h3-11,18H,2,12-16H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0457 kcal/mol

Physical Properties
Molecular Weight: 366.461 g/mol	logS: -4.16937	SlogP: 3.50507	Reactive groups: 0

Topological Properties
Globularity: 0.0572396	Sterimol/B1: 2.27485	Sterimol/B2: 3.43494	Sterimol/B3: 5.10555
Sterimol/B4: 8.66356	Sterimol/L: 19.542

Surface and Volume Properties
Accessible surface: 676.613	Positive charged surface: 456.41	Negative charged surface: 220.202	Volume: 368.5
Hydrophobic surface: 595.85	Hydrophilic surface: 80.763

Pharmacophoric Properties
Hydrogen bond donors: 1	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.