MMsINC Database Search


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MMsINC code: MMs03168382

Type: Neutral
Formula: C₂₂H₂₂N₂O₃

SMILES:

O(C(=O)c1cc(nc2c1cccc2)C)CC(=O)c1cc(n(CC=C)c1C)C

InChI:

InChI=1/C22H22N2O3/c1-5-10-24-15(3)12-18(16(24)4)21(25)13-27-22(26)19-11-14(2)23-20-9-7-6-8-17(19)20/h5-9,11-12H,1,10,13H2,2-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3087 kcal/mol

Physical Properties
Molecular Weight: 362.429 g/mol	logS: -4.22803	SlogP: 4.45366	Reactive groups: 0

Topological Properties
Globularity: 0.0186584	Sterimol/B1: 1.969	Sterimol/B2: 2.60385	Sterimol/B3: 4.05865
Sterimol/B4: 8.85495	Sterimol/L: 19.0795

Surface and Volume Properties
Accessible surface: 657.959	Positive charged surface: 389.156	Negative charged surface: 263.76	Volume: 362.625
Hydrophobic surface: 518.327	Hydrophilic surface: 139.632

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.