MMsINC Database Search


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MMsINC code: MMs00700124

Type: Neutral
Formula: C₂₁H₂₆FNO

SMILES:

Fc1ccc(cc1)\C=N\c1cc(cc(C(C)(C)C)c1O)C(C)(C)C

InChI:

InChI=1/C21H26FNO/c1-20(2,3)15-11-17(21(4,5)6)19(24)18(12-15)23-13-14-7-9-16(22)10-8-14/h7-13,24H,1-6H3/b23-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.884 kcal/mol

Physical Properties
Molecular Weight: 327.443 g/mol	logS: -6.96836	SlogP: 5.8769	Reactive groups: 0

Topological Properties
Globularity: 0.0901927	Sterimol/B1: 2.41834	Sterimol/B2: 3.26422	Sterimol/B3: 5.0476
Sterimol/B4: 8.31222	Sterimol/L: 16.0542

Surface and Volume Properties
Accessible surface: 606.844	Positive charged surface: 376.85	Negative charged surface: 229.994	Volume: 341.25
Hydrophobic surface: 467.115	Hydrophilic surface: 139.729

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

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Ions/Tautomers related molecules: no related molecules available.