MMsINC Database Search


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MMsINC code: MMs03473327

Type: Neutral
Formula: C₂₂H₂₅NO₃

SMILES:

O(C(=O)c1ccc(cc1)C(=O)NC(\C=C\CCCC)c1ccccc1)C

InChI:

InChI=1/C22H25NO3/c1-3-4-5-9-12-20(17-10-7-6-8-11-17)23-21(24)18-13-15-19(16-14-18)22(25)26-2/h6-16,20H,3-5H2,1-2H3,(H,23,24)/b12-9+/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2329 kcal/mol

Physical Properties
Molecular Weight: 351.446 g/mol	logS: -6.05293	SlogP: 4.7862	Reactive groups: 0

Topological Properties
Globularity: 0.0778425	Sterimol/B1: 2.06953	Sterimol/B2: 4.05168	Sterimol/B3: 4.23513
Sterimol/B4: 12.3517	Sterimol/L: 17.8951

Surface and Volume Properties
Accessible surface: 691.947	Positive charged surface: 453.985	Negative charged surface: 237.962	Volume: 363.5
Hydrophobic surface: 584.105	Hydrophilic surface: 107.842

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.