MMsINC Database Search


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MMsINC code: MMs00261838

Type: Neutral
Formula: C₁₇H₁₇F₂N₂+

SMILES:

Fc1cc(ccc1F)C[NH2+]CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H16F2N2/c18-15-6-5-12(9-16(15)19)10-20-8-7-13-11-21-17-4-2-1-3-14(13)17/h1-6,9,11,20-21H,7-8,10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7603 kcal/mol

Physical Properties
Molecular Weight: 287.333 g/mol	logS: -3.81022	SlogP: 3.01857	Reactive groups: 0

Topological Properties
Globularity: 0.0292799	Sterimol/B1: 2.57241	Sterimol/B2: 2.98	Sterimol/B3: 3.24659
Sterimol/B4: 6.8462	Sterimol/L: 17.2023

Surface and Volume Properties
Accessible surface: 542.284	Positive charged surface: 319.668	Negative charged surface: 218.142	Volume: 279.125
Hydrophobic surface: 464.609	Hydrophilic surface: 77.675

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

MMs00261839
ASINEX-ZINC02059314