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MMsINC code: MMs02553121

Type: Neutral
Formula: C₁₁H₁₆FN₂+

SMILES:

Fc1cc(NC2CC[NH2+]CC2)ccc1

InChI:

InChI=1/C11H15FN2/c12-9-2-1-3-11(8-9)14-10-4-6-13-7-5-10/h1-3,8,10,13-14H,4-7H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.4842 kcal/mol

Physical Properties
Molecular Weight: 195.261 g/mol	logS: -1.77125	SlogP: 0.9634	Reactive groups: 0

Topological Properties
Globularity: 0.0859287	Sterimol/B1: 2.95107	Sterimol/B2: 2.98634	Sterimol/B3: 3.57393
Sterimol/B4: 4.80897	Sterimol/L: 12.6479

Surface and Volume Properties
Accessible surface: 408.998	Positive charged surface: 298.586	Negative charged surface: 110.412	Volume: 201.125
Hydrophobic surface: 340.443	Hydrophilic surface: 68.555

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

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Ions/Tautomers related molecules

MMs02553122
OAKWOOD-ZINC04312837