MMsINC Database Search


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MMsINC code: MMs01648042

Type: Neutral
Formula: C₂₂H₂₈N₂O₂

SMILES:

O1C(CN(CC1C)C(=O)C(Nc1ccccc1Cc1ccccc1)C)C

InChI:

InChI=1/C22H28N2O2/c1-16-14-24(15-17(2)26-16)22(25)18(3)23-21-12-8-7-11-20(21)13-19-9-5-4-6-10-19/h4-12,16-18,23H,13-15H2,1-3H3/t16-,17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.825 kcal/mol

Physical Properties
Molecular Weight: 352.478 g/mol	logS: -4.32396	SlogP: 3.71357	Reactive groups: 0

Topological Properties
Globularity: 0.157264	Sterimol/B1: 3.06682	Sterimol/B2: 3.5426	Sterimol/B3: 5.38055
Sterimol/B4: 8.00633	Sterimol/L: 14.1057

Surface and Volume Properties
Accessible surface: 612.418	Positive charged surface: 393.193	Negative charged surface: 219.225	Volume: 364.875
Hydrophobic surface: 524.903	Hydrophilic surface: 87.515

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.