MMsINC Database Search


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MMsINC code: MMs02295731

Type: Tautomer
Formula: C₁₂H₁₆FN

SMILES:

Fc1ccccc1C1(N)CCCCC1

InChI:

InChI=1/C12H16FN/c13-11-7-3-2-6-10(11)12(14)8-4-1-5-9-12/h2-3,6-7H,1,4-5,8-9,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1342 kcal/mol

Physical Properties
Molecular Weight: 193.265 g/mol	logS: -2.81592	SlogP: 3.2553	Reactive groups: 0

Topological Properties
Globularity: 0.176718	Sterimol/B1: 2.95627	Sterimol/B2: 3.6238	Sterimol/B3: 3.62582
Sterimol/B4: 4.85685	Sterimol/L: 12.075

Surface and Volume Properties
Accessible surface: 383.043	Positive charged surface: 255.516	Negative charged surface: 127.526	Volume: 197.75
Hydrophobic surface: 348.715	Hydrophilic surface: 34.328

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

search links for this molecule:

Parent related molecule:

MMs02295730
NCID-ZINC01657645