MMsINC Database Search


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MMsINC code: MMs03166803

Type: Neutral
Formula: C₂₂H₂₂N₂O₂

SMILES:

O1CCN(CC1)C(O)(c1ccc(cc1)-c1ccccc1)c1ncccc1

InChI:

InChI=1/C22H22N2O2/c25-22(21-8-4-5-13-23-21,24-14-16-26-17-15-24)20-11-9-19(10-12-20)18-6-2-1-3-7-18/h1-13,25H,14-17H2/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.883 kcal/mol

Physical Properties
Molecular Weight: 346.43 g/mol	logS: -4.49029	SlogP: 3.5857	Reactive groups: 0

Topological Properties
Globularity: 0.114921	Sterimol/B1: 3.51571	Sterimol/B2: 4.35387	Sterimol/B3: 5.61966
Sterimol/B4: 6.48408	Sterimol/L: 16.2562

Surface and Volume Properties
Accessible surface: 597.213	Positive charged surface: 378.907	Negative charged surface: 207.235	Volume: 343.25
Hydrophobic surface: 559.31	Hydrophilic surface: 37.903

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.