MMsINC Database Search


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MMsINC code: MMs03415302

Type: Neutral
Formula: C₂₁H₂₅NO₂

SMILES:

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

InChI:

InChI=1/C21H25NO2/c1-3-4-16-24-20-13-10-18(11-14-20)12-15-21(23)22-17(2)19-8-6-5-7-9-19/h5-15,17H,3-4,16H2,1-2H3,(H,22,23)/b15-12-/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0842 kcal/mol

Physical Properties
Molecular Weight: 323.436 g/mol	logS: -5.22652	SlogP: 4.8516	Reactive groups: 0

Topological Properties
Globularity: 0.0524373	Sterimol/B1: 3.21977	Sterimol/B2: 3.24969	Sterimol/B3: 4.15588
Sterimol/B4: 8.79916	Sterimol/L: 18.3362

Surface and Volume Properties
Accessible surface: 653.715	Positive charged surface: 420.949	Negative charged surface: 232.766	Volume: 346
Hydrophobic surface: 584.997	Hydrophilic surface: 68.718

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.