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MMsINC code: MMs01017138

Type: Ionized
Formula: C₂₁H₂₇FN₃O+

SMILES:

Fc1ccccc1NC(=O)NCC1CC[NH+](CC1)Cc1cc(ccc1)C

InChI:

InChI=1/C21H26FN3O/c1-16-5-4-6-18(13-16)15-25-11-9-17(10-12-25)14-23-21(26)24-20-8-3-2-7-19(20)22/h2-8,13,17H,9-12,14-15H2,1H3,(H2,23,24,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.9843 kcal/mol

Physical Properties
Molecular Weight: 356.465 g/mol	logS: -4.4672	SlogP: 3.01712	Reactive groups: 0

Topological Properties
Globularity: 0.0849289	Sterimol/B1: 2.31127	Sterimol/B2: 2.89417	Sterimol/B3: 6.28182
Sterimol/B4: 8.26033	Sterimol/L: 17.7431

Surface and Volume Properties
Accessible surface: 656.314	Positive charged surface: 446.332	Negative charged surface: 209.982	Volume: 362.625
Hydrophobic surface: 584.493	Hydrophilic surface: 71.821

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs01017137
CHEMDIV-ZINC06767519