MMsINC Database Search


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MMsINC code: MMs03028860

Type: Ionized
Formula: C₁₆H₁₉FN+

SMILES:

Fc1ccc(cc1)C[NH2+]C(Cc1ccccc1)C

InChI:

InChI=1/C16H18FN/c1-13(11-14-5-3-2-4-6-14)18-12-15-7-9-16(17)10-8-15/h2-10,13,18H,11-12H2,1H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.329 kcal/mol

Physical Properties
Molecular Weight: 244.333 g/mol	logS: -3.55255	SlogP: 2.78667	Reactive groups: 0

Topological Properties
Globularity: 0.155055	Sterimol/B1: 2.06054	Sterimol/B2: 3.40313	Sterimol/B3: 3.90409
Sterimol/B4: 8.75382	Sterimol/L: 12.263

Surface and Volume Properties
Accessible surface: 499.377	Positive charged surface: 301.871	Negative charged surface: 197.507	Volume: 263
Hydrophobic surface: 467.929	Hydrophilic surface: 31.448

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

search links for this molecule:

Parent related molecule:

MMs03028859
PUBCHEM-ZINC03634360