MMsINC Database Search


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MMsINC code: MMs03480544

Type: Ionized
Formula: C₁₃H₁₇FN+

SMILES:

Fc1ccc(cc1)C=1CCC([NH2+]C)CC=1

InChI:

InChI=1/C13H16FN/c1-15-13-8-4-11(5-9-13)10-2-6-12(14)7-3-10/h2-4,6-7,13,15H,5,8-9H2,1H3/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.239 kcal/mol

Physical Properties
Molecular Weight: 206.284 g/mol	logS: -2.02583	SlogP: 1.9548	Reactive groups: 0

Topological Properties
Globularity: 0.0607531	Sterimol/B1: 2.89992	Sterimol/B2: 3.1448	Sterimol/B3: 3.33838
Sterimol/B4: 4.40788	Sterimol/L: 14.8005

Surface and Volume Properties
Accessible surface: 436.591	Positive charged surface: 313.641	Negative charged surface: 122.95	Volume: 217.125
Hydrophobic surface: 371.646	Hydrophilic surface: 64.945

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:

MMs03480543
PUBCHEM-ZINC05996519