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MMsINC code: MMs01302044

Type: Ionized
Formula: C₂₂H₂₆FN₄O+

SMILES:

Fc1ccc(cc1)-c1nn(cc1C(=O)NCC[NH+](CC)CC)-c1ccccc1

InChI:

InChI=1/C22H25FN4O/c1-3-26(4-2)15-14-24-22(28)20-16-27(19-8-6-5-7-9-19)25-21(20)17-10-12-18(23)13-11-17/h5-13,16H,3-4,14-15H2,1-2H3,(H,24,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.592 kcal/mol

Physical Properties
Molecular Weight: 381.475 g/mol	logS: -4.903	SlogP: 2.3329	Reactive groups: 0

Topological Properties
Globularity: 0.0691418	Sterimol/B1: 2.37044	Sterimol/B2: 3.59303	Sterimol/B3: 5.45652
Sterimol/B4: 10.4905	Sterimol/L: 17.9258

Surface and Volume Properties
Accessible surface: 699.767	Positive charged surface: 433.597	Negative charged surface: 266.17	Volume: 387
Hydrophobic surface: 586.997	Hydrophilic surface: 112.77

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:

MMs01302043
ENAMINE-ZINC03193405