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MMsINC code: MMs01962427

Type: Ionized
Formula: C₁₉H₂₅FN₅O₂+

SMILES:

Fc1ccccc1N1CCN(CC1)C(=O)CCC(=O)NCCc1[nH+]c[nH]c1

InChI:

InChI=1/C19H24FN5O2/c20-16-3-1-2-4-17(16)24-9-11-25(12-10-24)19(27)6-5-18(26)22-8-7-15-13-21-14-23-15/h1-4,13-14H,5-12H2,(H,21,23)(H,22,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1594 kcal/mol

Physical Properties
Molecular Weight: 374.44 g/mol	logS: -2.32122	SlogP: 0.75557	Reactive groups: 0

Topological Properties
Globularity: 0.021276	Sterimol/B1: 2.32853	Sterimol/B2: 3.74289	Sterimol/B3: 4.06606
Sterimol/B4: 5.05269	Sterimol/L: 22.8569

Surface and Volume Properties
Accessible surface: 679.419	Positive charged surface: 537.402	Negative charged surface: 142.017	Volume: 361.5
Hydrophobic surface: 475.25	Hydrophilic surface: 204.169

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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:

MMs01962426
IBS-ZINC06662057