MMsINC Database Search


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MMsINC code: MMs03048349

Type: Neutral
Formula: C₁₂H₁₆FN

SMILES:

Fc1cc2CC(Nc2cc1)C(C)(C)C

InChI:

InChI=1/C12H16FN/c1-12(2,3)11-7-8-6-9(13)4-5-10(8)14-11/h4-6,11,14H,7H2,1-3H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7373 kcal/mol

Physical Properties
Molecular Weight: 193.265 g/mol	logS: -2.59271	SlogP: 3.20837	Reactive groups: 0

Topological Properties
Globularity: 0.134705	Sterimol/B1: 2.20485	Sterimol/B2: 3.9187	Sterimol/B3: 3.96795
Sterimol/B4: 4.93067	Sterimol/L: 11.5571

Surface and Volume Properties
Accessible surface: 393.457	Positive charged surface: 245.488	Negative charged surface: 147.969	Volume: 200.75
Hydrophobic surface: 323.229	Hydrophilic surface: 70.228

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.