MMsINC Database Search


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MMsINC code: MMs00756291

Type: Ionized
Formula: C₁₇H₁₉FN₃O₂+

SMILES:

Fc1ccccc1C[NH+]1CCN(CC1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H18FN3O2/c18-17-4-2-1-3-14(17)13-19-9-11-20(12-10-19)15-5-7-16(8-6-15)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)=102.459 kcal/mol

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

Topological Properties
Globularity: 0.050932	Sterimol/B1: 2.35113	Sterimol/B2: 3.7476	Sterimol/B3: 4.61619
Sterimol/B4: 4.6404	Sterimol/L: 17.9473

Surface and Volume Properties
Accessible surface: 548.979	Positive charged surface: 322.17	Negative charged surface: 226.808	Volume: 299.625
Hydrophobic surface: 435.228	Hydrophilic surface: 113.751

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:

MMs00756290
CHEMBRIDGE-ZINC03880074