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MMsINC code: MMs03394865

Type: Ionized
Formula: C₁₉H₂₃FN₃O₄+

SMILES:

Fc1ccc(N2CC[NH+](CC2)CC(O)COc2ccc([N+](=O)[O-])cc2)cc1

InChI:

InChI=1/C19H22FN3O4/c20-15-1-3-16(4-2-15)22-11-9-21(10-12-22)13-18(24)14-27-19-7-5-17(6-8-19)23(25)26/h1-8,18,24H,9-14H2/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.168 kcal/mol

Physical Properties
Molecular Weight: 376.408 g/mol	logS: -4.06202	SlogP: 0.8787	Reactive groups: 0

Topological Properties
Globularity: 0.0197988	Sterimol/B1: 2.6778	Sterimol/B2: 3.39835	Sterimol/B3: 3.50728
Sterimol/B4: 4.9602	Sterimol/L: 22.5133

Surface and Volume Properties
Accessible surface: 649.99	Positive charged surface: 395.109	Negative charged surface: 254.881	Volume: 348.125
Hydrophobic surface: 506.155	Hydrophilic surface: 143.835

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs03394864
PUBCHEM-ZINC05813717