MMsINC Database Search


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MMsINC code: MMs00660241

Type: Neutral
Formula: C₂₂H₂₅NO₃

SMILES:

O(CC(=O)Nc1ccc(cc1)C(=O)C)c1ccc(cc1)C1CCCCC1

InChI:

InChI=1/C22H25NO3/c1-16(24)17-7-11-20(12-8-17)23-22(25)15-26-21-13-9-19(10-14-21)18-5-3-2-4-6-18/h7-14,18H,2-6,15H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7503 kcal/mol

Physical Properties
Molecular Weight: 351.446 g/mol	logS: -6.69194	SlogP: 4.9544	Reactive groups: 0

Topological Properties
Globularity: 0.0212927	Sterimol/B1: 3.38764	Sterimol/B2: 3.42143	Sterimol/B3: 3.99454
Sterimol/B4: 4.83116	Sterimol/L: 22.5766

Surface and Volume Properties
Accessible surface: 652.647	Positive charged surface: 426.451	Negative charged surface: 226.196	Volume: 355.25
Hydrophobic surface: 557.874	Hydrophilic surface: 94.773

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.