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MMsINC code: MMs01863467

Type: Ionized
Formula: C₁₉H₂₂FN₄O₂+

SMILES:

Fc1ccc(cc1)C(=O)N1CC[NH+](CC1)CCNC(=O)c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4896 kcal/mol

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

Topological Properties
Globularity: 0.0521445	Sterimol/B1: 2.69369	Sterimol/B2: 3.01745	Sterimol/B3: 4.63666
Sterimol/B4: 6.09756	Sterimol/L: 20.1741

Surface and Volume Properties
Accessible surface: 635.002	Positive charged surface: 430.86	Negative charged surface: 204.141	Volume: 344.375
Hydrophobic surface: 519.811	Hydrophilic surface: 115.191

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

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Parent related molecule:

MMs01863466
IBS-ZINC02435843