MMsINC Database Search


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MMsINC code: MMs00654747

Type: Neutral
Formula: C₂₂H₂₈N₂O₂

SMILES:

O(CC)c1ccccc1N1CCN(CC1)C(=O)c1ccc(cc1)CCC

InChI:

InChI=1/C22H28N2O2/c1-3-7-18-10-12-19(13-11-18)22(25)24-16-14-23(15-17-24)20-8-5-6-9-21(20)26-4-2/h5-6,8-13H,3-4,7,14-17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.982 kcal/mol

Physical Properties
Molecular Weight: 352.478 g/mol	logS: -5.17756	SlogP: 4.00017	Reactive groups: 0

Topological Properties
Globularity: 0.125108	Sterimol/B1: 3.00919	Sterimol/B2: 3.6809	Sterimol/B3: 5.79167
Sterimol/B4: 6.69225	Sterimol/L: 17.717

Surface and Volume Properties
Accessible surface: 676.894	Positive charged surface: 473.965	Negative charged surface: 202.929	Volume: 368.125
Hydrophobic surface: 584.476	Hydrophilic surface: 92.418

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.