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MMsINC code: MMs00927176

Type: Ionized
Formula: C₂₄H₂₉FN₅O₂+

SMILES:

Fc1ccccc1-c1nc(on1)CCC(=O)NCCN1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C24H28FN5O2/c25-21-9-5-4-8-20(21)24-27-23(32-28-24)11-10-22(31)26-12-13-29-14-16-30(17-15-29)18-19-6-2-1-3-7-19/h1-9H,10-18H2,(H,26,31)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4237 kcal/mol

Physical Properties
Molecular Weight: 438.527 g/mol	logS: -5.25636	SlogP: 1.59157	Reactive groups: 0

Topological Properties
Globularity: 0.0330574	Sterimol/B1: 2.34013	Sterimol/B2: 3.44583	Sterimol/B3: 5.60877
Sterimol/B4: 6.71197	Sterimol/L: 24.8521

Surface and Volume Properties
Accessible surface: 785.269	Positive charged surface: 529.951	Negative charged surface: 255.318	Volume: 430.875
Hydrophobic surface: 666.375	Hydrophilic surface: 118.894

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs00927175
CHEMDIV-ZINC04111365