MMsINC Database Search


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MMsINC code: MMs00991569

Type: Neutral
Formula: C₂₂H₂₂N₂O₂

SMILES:

O=C(c1ccccc1)c1n(ccc1)CC(=O)NCCc1ccc(cc1)C

InChI:

InChI=1/C22H22N2O2/c1-17-9-11-18(12-10-17)13-14-23-21(25)16-24-15-5-8-20(24)22(26)19-6-3-2-4-7-19/h2-12,15H,13-14,16H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.297 kcal/mol

Physical Properties
Molecular Weight: 346.43 g/mol	logS: -4.4237	SlogP: 3.65279	Reactive groups: 0

Topological Properties
Globularity: 0.066635	Sterimol/B1: 2.66301	Sterimol/B2: 3.64624	Sterimol/B3: 5.00072
Sterimol/B4: 7.45683	Sterimol/L: 18.4081

Surface and Volume Properties
Accessible surface: 651.821	Positive charged surface: 386.218	Negative charged surface: 265.603	Volume: 351.375
Hydrophobic surface: 570.006	Hydrophilic surface: 81.815

Pharmacophoric Properties
Hydrogen bond donors: 1	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.