MMsINC Database Search


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MMsINC code: MMs02147455

Type: Neutral
Formula: C₁₇H₁₆FN₂+

SMILES:

Fc1ccc(cc1)C1[NH2+]CCc2c1[nH]c1c2cccc1

InChI:

InChI=1/C17H15FN2/c18-12-7-5-11(6-8-12)16-17-14(9-10-19-16)13-3-1-2-4-15(13)20-17/h1-8,16,19-20H,9-10H2/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5574 kcal/mol

Physical Properties
Molecular Weight: 267.327 g/mol	logS: -3.79056	SlogP: 2.61137	Reactive groups: 0

Topological Properties
Globularity: 0.110779	Sterimol/B1: 3.70083	Sterimol/B2: 3.74051	Sterimol/B3: 3.83585
Sterimol/B4: 6.50813	Sterimol/L: 14.0625

Surface and Volume Properties
Accessible surface: 495.441	Positive charged surface: 308.584	Negative charged surface: 181.352	Volume: 262.5
Hydrophobic surface: 441.03	Hydrophilic surface: 54.411

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules

MMs02147456
MAYBRIDGE-ZINC00217273