MMsINC Database Search


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MMsINC code: MMs00971485

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

o1nc(cc1-c1ccc(OC)cc1)CCCC(=O)Nc1cc(ccc1C)C

InChI:

InChI=1/C22H24N2O3/c1-15-7-8-16(2)20(13-15)23-22(25)6-4-5-18-14-21(27-24-18)17-9-11-19(26-3)12-10-17/h7-14H,4-6H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.802 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -5.37925	SlogP: 4.92841	Reactive groups: 0

Topological Properties
Globularity: 0.0308473	Sterimol/B1: 1.969	Sterimol/B2: 3.59382	Sterimol/B3: 4.25939
Sterimol/B4: 7.73746	Sterimol/L: 22.1833

Surface and Volume Properties
Accessible surface: 690.317	Positive charged surface: 450.493	Negative charged surface: 239.824	Volume: 364.125
Hydrophobic surface: 627.94	Hydrophilic surface: 62.377

Pharmacophoric Properties
Hydrogen bond donors: 1	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.