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MMsINC code: MMs00844301

Type: Ionized
Formula: C₁₈H₂₂FN₄O+

SMILES:

Fc1cc(NC(=O)C[NH+]2CCN(CC2)c2ncccc2)ccc1C

InChI:

InChI=1/C18H21FN4O/c1-14-5-6-15(12-16(14)19)21-18(24)13-22-8-10-23(11-9-22)17-4-2-3-7-20-17/h2-7,12H,8-11,13H2,1H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6101 kcal/mol

Physical Properties
Molecular Weight: 329.399 g/mol	logS: -2.83963	SlogP: 0.87272	Reactive groups: 0

Topological Properties
Globularity: 0.0408956	Sterimol/B1: 3.12208	Sterimol/B2: 3.33059	Sterimol/B3: 3.89076
Sterimol/B4: 5.21308	Sterimol/L: 19.9511

Surface and Volume Properties
Accessible surface: 610.023	Positive charged surface: 426.618	Negative charged surface: 183.404	Volume: 326.875
Hydrophobic surface: 528.554	Hydrophilic surface: 81.469

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:

MMs00844300
CHEMDIV-ZINC00224497