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MMsINC code: MMs01428364

Type: Ionized
Formula: C₂₁H₂₅FN₃O₂+

SMILES:

Fc1ccccc1C(=O)NCC(=O)NC1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C21H24FN3O2/c22-19-9-5-4-8-18(19)21(27)23-14-20(26)24-17-10-12-25(13-11-17)15-16-6-2-1-3-7-16/h1-9,17H,10-15H2,(H,23,27)(H,24,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0593 kcal/mol

Physical Properties
Molecular Weight: 370.448 g/mol	logS: -4.19234	SlogP: 1.1856	Reactive groups: 0

Topological Properties
Globularity: 0.0431608	Sterimol/B1: 2.57785	Sterimol/B2: 3.16366	Sterimol/B3: 4.56897
Sterimol/B4: 7.71514	Sterimol/L: 20.0115

Surface and Volume Properties
Accessible surface: 679.169	Positive charged surface: 437.958	Negative charged surface: 241.21	Volume: 364.5
Hydrophobic surface: 567.337	Hydrophilic surface: 111.832

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs01428363
ENAMINE-ZINC03415231