MMsINC Database Search


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MMsINC code: MMs00210449

Type: Neutral
Formula: C₂₂H₂₆N₂O₂

SMILES:

O=C(N1CCN(CC1)C(=O)CC(C)C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C22H26N2O2/c1-17(2)16-21(25)23-12-14-24(15-13-23)22(26)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-11,17H,12-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.865 kcal/mol

Physical Properties
Molecular Weight: 350.462 g/mol	logS: -5.30639	SlogP: 3.6841	Reactive groups: 0

Topological Properties
Globularity: 0.0453533	Sterimol/B1: 2.04567	Sterimol/B2: 2.49491	Sterimol/B3: 4.0405
Sterimol/B4: 8.49966	Sterimol/L: 18.7763

Surface and Volume Properties
Accessible surface: 638.437	Positive charged surface: 407.554	Negative charged surface: 220.416	Volume: 360.875
Hydrophobic surface: 541.589	Hydrophilic surface: 96.848

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.