MMsINC Database Search


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MMsINC code: MMs01066102

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

o1c(nc(COc2ccccc2)c1C)-c1ccc(cc1)C(=O)NC(CC)C

InChI:

InChI=1/C22H24N2O3/c1-4-15(2)23-21(25)17-10-12-18(13-11-17)22-24-20(16(3)27-22)14-26-19-8-6-5-7-9-19/h5-13,15H,4,14H2,1-3H3,(H,23,25)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5175 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -6.17198	SlogP: 5.02372	Reactive groups: 0

Topological Properties
Globularity: 0.0348716	Sterimol/B1: 2.45348	Sterimol/B2: 2.54471	Sterimol/B3: 5.01156
Sterimol/B4: 8.28014	Sterimol/L: 20.6831

Surface and Volume Properties
Accessible surface: 693.825	Positive charged surface: 417.936	Negative charged surface: 275.889	Volume: 367.625
Hydrophobic surface: 581.372	Hydrophilic surface: 112.453

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.