MMsINC Database Search


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MMsINC code: MMs00564315

Type: Neutral
Formula: C₂₂H₂₂N₂O₃

SMILES:

O1CCN(CC1)C(=O)C(=O)c1c2c(n(Cc3ccccc3)c1C)cccc2

InChI:

InChI=1/C22H22N2O3/c1-16-20(21(25)22(26)23-11-13-27-14-12-23)18-9-5-6-10-19(18)24(16)15-17-7-3-2-4-8-17/h2-10H,11-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.819 kcal/mol

Physical Properties
Molecular Weight: 362.429 g/mol	logS: -4.31305	SlogP: 3.30592	Reactive groups: 0

Topological Properties
Globularity: 0.0824519	Sterimol/B1: 1.9905	Sterimol/B2: 3.30478	Sterimol/B3: 4.54294
Sterimol/B4: 8.54185	Sterimol/L: 16.8193

Surface and Volume Properties
Accessible surface: 595.142	Positive charged surface: 373.316	Negative charged surface: 217.954	Volume: 354.5
Hydrophobic surface: 515.423	Hydrophilic surface: 79.719

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.