MMsINC Database Search


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MMsINC code: MMs02644337

Type: Ionized
Formula: C₁₇H₁₉FN₃O₂+

SMILES:

Fc1ccc(N2CC[NH+](CC2)Cc2ccc([N+](=O)[O-])cc2)cc1

InChI:

InChI=1/C17H18FN3O2/c18-15-3-7-16(8-4-15)20-11-9-19(10-12-20)13-14-1-5-17(6-2-14)21(22)23/h1-8H,9-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.186 kcal/mol

Physical Properties
Molecular Weight: 316.356 g/mol	logS: -4.18774	SlogP: 1.9054	Reactive groups: 0

Topological Properties
Globularity: 0.0671345	Sterimol/B1: 3.09285	Sterimol/B2: 3.53536	Sterimol/B3: 4.11159
Sterimol/B4: 5.51416	Sterimol/L: 17.7579

Surface and Volume Properties
Accessible surface: 557.941	Positive charged surface: 321.557	Negative charged surface: 236.383	Volume: 298.5
Hydrophobic surface: 444.623	Hydrophilic surface: 113.318

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Parent related molecule:

MMs02644336
PUBCHEM-ZINC00239772