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MMsINC code: MMs01808376

Type: Ionized
Formula: C₁₉H₂₂FN₄O₂+

SMILES:

Fc1ccccc1C(=O)N1CC[NH+](CC1)CCNC(=O)c1ncccc1

InChI:

InChI=1/C19H21FN4O2/c20-16-6-2-1-5-15(16)19(26)24-13-11-23(12-14-24)10-9-22-18(25)17-7-3-4-8-21-17/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)=91.6753 kcal/mol

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

Topological Properties
Globularity: 0.0528019	Sterimol/B1: 3.57352	Sterimol/B2: 4.08843	Sterimol/B3: 4.11024
Sterimol/B4: 5.378	Sterimol/L: 20.2338

Surface and Volume Properties
Accessible surface: 621.137	Positive charged surface: 426.086	Negative charged surface: 195.05	Volume: 344.125
Hydrophobic surface: 506.648	Hydrophilic surface: 114.489

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:

MMs01808375
IBS-ZINC02225397