MMsINC Database Search


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MMsINC code: MMs00001583

Type: Neutral
Formula: C₁₁H₁₅FN+

SMILES:

Fc1cc(ccc1)C1[NH2+]CCCC1

InChI:

InChI=1/C11H14FN/c12-10-5-3-4-9(8-10)11-6-1-2-7-13-11/h3-5,8,11,13H,1-2,6-7H2/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.7974 kcal/mol

Physical Properties
Molecular Weight: 180.246 g/mol	logS: -2.15012	SlogP: 1.7096	Reactive groups: 0

Topological Properties
Globularity: 0.155267	Sterimol/B1: 2.41107	Sterimol/B2: 2.97673	Sterimol/B3: 4.07072
Sterimol/B4: 4.79392	Sterimol/L: 12.2078

Surface and Volume Properties
Accessible surface: 386.616	Positive charged surface: 270.622	Negative charged surface: 115.993	Volume: 188.375
Hydrophobic surface: 350.428	Hydrophilic surface: 36.188

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

MMs00001584
ACDBLOCKS-ZINC03734627