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MMsINC code: MMs00254396

Type: Ionized
Formula: C₂₁H₂₄FN₄O+

SMILES:

Fc1ccc(cc1)C(=O)Nc1cc2nc(n(c2cc1)C)C[NH+]1CCCCC1

InChI:

InChI=1/C21H23FN4O/c1-25-19-10-9-17(23-21(27)15-5-7-16(22)8-6-15)13-18(19)24-20(25)14-26-11-3-2-4-12-26/h5-10,13H,2-4,11-12,14H2,1H3,(H,23,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1175 kcal/mol

Physical Properties
Molecular Weight: 367.448 g/mol	logS: -4.39659	SlogP: 3.1591	Reactive groups: 0

Topological Properties
Globularity: 0.0253361	Sterimol/B1: 2.10888	Sterimol/B2: 2.82603	Sterimol/B3: 4.02166
Sterimol/B4: 8.05194	Sterimol/L: 20.122

Surface and Volume Properties
Accessible surface: 645.716	Positive charged surface: 437.655	Negative charged surface: 208.061	Volume: 358
Hydrophobic surface: 569.764	Hydrophilic surface: 75.952

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00254395
ASINEX-ZINC01428975