MMsINC Database Search


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MMsINC code: MMs00001705

Type: Neutral
Formula: C₁₂H₁₇FN+

SMILES:

Fc1cc(ccc1)C1[NH2+]CCCCC1

InChI:

InChI=1/C12H16FN/c13-11-6-4-5-10(9-11)12-7-2-1-3-8-14-12/h4-6,9,12,14H,1-3,7-8H2/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.5524 kcal/mol

Physical Properties
Molecular Weight: 194.273 g/mol	logS: -2.35189	SlogP: 2.0997	Reactive groups: 0

Topological Properties
Globularity: 0.170168	Sterimol/B1: 2.4201	Sterimol/B2: 2.98216	Sterimol/B3: 4.49462
Sterimol/B4: 4.56605	Sterimol/L: 12.3371

Surface and Volume Properties
Accessible surface: 403.113	Positive charged surface: 281.991	Negative charged surface: 121.122	Volume: 204.125
Hydrophobic surface: 373.289	Hydrophilic surface: 29.824

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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

MMs00001706
ACDBLOCKS-ZINC03734960