MMsINC Database Search


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MMsINC code: MMs00575607

Type: Neutral
Formula: C₂₂H₂₀N₂O₃

SMILES:

O(C)c1ccc(cc1)CCC(=O)Nc1ccc(cc1)C(=O)c1ccncc1

InChI:

InChI=1/C22H20N2O3/c1-27-20-9-2-16(3-10-20)4-11-21(25)24-19-7-5-17(6-8-19)22(26)18-12-14-23-15-13-18/h2-3,5-10,12-15H,4,11H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114 kcal/mol

Physical Properties
Molecular Weight: 360.413 g/mol	logS: -4.16331	SlogP: 3.89247	Reactive groups: 0

Topological Properties
Globularity: 0.0193829	Sterimol/B1: 2.44057	Sterimol/B2: 4.02824	Sterimol/B3: 4.18112
Sterimol/B4: 4.68158	Sterimol/L: 23.1564

Surface and Volume Properties
Accessible surface: 653.097	Positive charged surface: 433.781	Negative charged surface: 219.316	Volume: 350
Hydrophobic surface: 550.442	Hydrophilic surface: 102.655

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.