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MMsINC code: MMs00415722

Type: Ionized
Formula: C₂₁H₂₄FN₂O₂+

SMILES:

Fc1ccccc1CNC(=O)C[NH+]1CCC(CC1)C(=O)c1ccccc1

InChI:

InChI=1/C21H23FN2O2/c22-19-9-5-4-8-18(19)14-23-20(25)15-24-12-10-17(11-13-24)21(26)16-6-2-1-3-7-16/h1-9,17H,10-15H2,(H,23,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9549 kcal/mol

Physical Properties
Molecular Weight: 355.433 g/mol	logS: -4.1076	SlogP: 1.8861	Reactive groups: 0

Topological Properties
Globularity: 0.0356391	Sterimol/B1: 3.01477	Sterimol/B2: 3.40038	Sterimol/B3: 3.68764
Sterimol/B4: 6.53289	Sterimol/L: 20.3928

Surface and Volume Properties
Accessible surface: 646.322	Positive charged surface: 408.049	Negative charged surface: 238.273	Volume: 351.5
Hydrophobic surface: 551.975	Hydrophilic surface: 94.347

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

search links for this molecule:

Parent related molecule:

MMs00415721
ASINEX-ZINC04966906