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MMsINC code: MMs00265449

Type: Ionized
Formula: C₁₇H₂₀FN₆O₂+

SMILES:

Fc1ccc(N2CC[NH+](CC2)Cc2[nH]c3c(n2)N(C)C(=O)NC3=O)cc1

InChI:

InChI=1/C17H19FN6O2/c1-22-15-14(16(25)21-17(22)26)19-13(20-15)10-23-6-8-24(9-7-23)12-4-2-11(18)3-5-12/h2-5H,6-10H2,1H3,(H,19,20)(H,21,25,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.8666 kcal/mol

Physical Properties
Molecular Weight: 359.385 g/mol	logS: -2.74476	SlogP: 0.0199	Reactive groups: 0

Topological Properties
Globularity: 0.0765548	Sterimol/B1: 2.37012	Sterimol/B2: 3.45578	Sterimol/B3: 4.53743
Sterimol/B4: 6.92742	Sterimol/L: 18.2221

Surface and Volume Properties
Accessible surface: 587.961	Positive charged surface: 413.469	Negative charged surface: 174.492	Volume: 324.375
Hydrophobic surface: 393.576	Hydrophilic surface: 194.385

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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:

MMs00265448
ASINEX-ZINC02213772