MMsINC Database Search


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MMsINC code: MMs02262111

Type: Neutral
Formula: C₁₇H₂₂FN₂+

SMILES:

Fc1cc2c([nH]cc2C2C3[NH+](CCC2)CCCC3)cc1

InChI:

InChI=1/C17H21FN2/c18-12-6-7-16-14(10-12)15(11-19-16)13-4-3-9-20-8-2-1-5-17(13)20/h6-7,10-11,13,17,19H,1-5,8-9H2/p+1/t13-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4133 kcal/mol

Physical Properties
Molecular Weight: 273.375 g/mol	logS: -3.05938	SlogP: 2.6218	Reactive groups: 0

Topological Properties
Globularity: 0.211822	Sterimol/B1: 3.79122	Sterimol/B2: 4.13155	Sterimol/B3: 4.50909
Sterimol/B4: 5.64435	Sterimol/L: 12.9506

Surface and Volume Properties
Accessible surface: 486.417	Positive charged surface: 349.788	Negative charged surface: 134.413	Volume: 279.125
Hydrophobic surface: 436.389	Hydrophilic surface: 50.028

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

Ions/Tautomers related molecules

MMs02262112
NCID-ZINC01611476