MMsINC Database Search


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MMsINC code: MMs02688511

Type: Neutral
Formula: C₂₂H₂₂N₂O₂

SMILES:

O1CCN(CC1)C(=O)c1cc(nc2c1cccc2)-c1cc(ccc1C)C

InChI:

InChI=1/C22H22N2O2/c1-15-7-8-16(2)18(13-15)21-14-19(17-5-3-4-6-20(17)23-21)22(25)24-9-11-26-12-10-24/h3-8,13-14H,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.408 kcal/mol

Physical Properties
Molecular Weight: 346.43 g/mol	logS: -5.64806	SlogP: 3.99104	Reactive groups: 0

Topological Properties
Globularity: 0.0982325	Sterimol/B1: 2.18354	Sterimol/B2: 2.57744	Sterimol/B3: 4.42716
Sterimol/B4: 10.5353	Sterimol/L: 14.3083

Surface and Volume Properties
Accessible surface: 598.572	Positive charged surface: 386.644	Negative charged surface: 204.298	Volume: 346.5
Hydrophobic surface: 550.234	Hydrophilic surface: 48.338

Pharmacophoric Properties
Hydrogen bond donors: 0	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.