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MMsINC code: MMs00385474

Type: Ionized
Formula: C₂₀H₂₂FN₆O₂+

SMILES:

Fc1ccc(N2CC[NH+](CC2)Cc2nnnn2Cc2cc3OCOc3cc2)cc1

InChI:

InChI=1/C20H21FN6O2/c21-16-2-4-17(5-3-16)26-9-7-25(8-10-26)13-20-22-23-24-27(20)12-15-1-6-18-19(11-15)29-14-28-18/h1-6,11H,7-10,12-14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.023 kcal/mol

Physical Properties
Molecular Weight: 397.434 g/mol	logS: -2.79692	SlogP: 1.0271	Reactive groups: 0

Topological Properties
Globularity: 0.124147	Sterimol/B1: 4.04389	Sterimol/B2: 4.09358	Sterimol/B3: 4.16853
Sterimol/B4: 8.1228	Sterimol/L: 16.0128

Surface and Volume Properties
Accessible surface: 585.12	Positive charged surface: 354.668	Negative charged surface: 197.139	Volume: 366.125
Hydrophobic surface: 468.896	Hydrophilic surface: 116.224

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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:

MMs00385473
ASINEX-ZINC04856756