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MMsINC code: MMs01861629

Type: Ionized
Formula: C₁₉H₂₂FN₄O₂+

SMILES:

Fc1cc(ccc1)C(=O)N1CC[NH+](CC1)CCNC(=O)c1ncccc1

InChI:

InChI=1/C19H21FN4O2/c20-16-5-3-4-15(14-16)19(26)24-12-10-23(11-13-24)9-8-22-18(25)17-6-1-2-7-21-17/h1-7,14H,8-13H2,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1865 kcal/mol

Physical Properties
Molecular Weight: 357.409 g/mol	logS: -2.57759	SlogP: -0.0086	Reactive groups: 0

Topological Properties
Globularity: 0.0541037	Sterimol/B1: 2.7352	Sterimol/B2: 3.02958	Sterimol/B3: 4.90107
Sterimol/B4: 6.09902	Sterimol/L: 19.88

Surface and Volume Properties
Accessible surface: 638.393	Positive charged surface: 431.574	Negative charged surface: 206.819	Volume: 341.625
Hydrophobic surface: 521.305	Hydrophilic surface: 117.088

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs01861628
IBS-ZINC02430585