MMsINC Database Search


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MMsINC code: MMs00873861

Type: Ionized
Formula: C₂₃H₂₅FN₅O₂+

SMILES:

Fc1ccccc1Cn1c2c(nc1C[NH+](Cc1ccccc1)C)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C23H24FN5O2/c1-26(13-16-9-5-4-6-10-16)15-19-25-21-20(22(30)28(3)23(31)27(21)2)29(19)14-17-11-7-8-12-18(17)24/h4-12H,13-15H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.71488 kcal/mol

Physical Properties
Molecular Weight: 422.484 g/mol	logS: -4.19799	SlogP: 2.7264	Reactive groups: 0

Topological Properties
Globularity: 0.0956904	Sterimol/B1: 2.36665	Sterimol/B2: 3.4436	Sterimol/B3: 5.114
Sterimol/B4: 10.2527	Sterimol/L: 15.3656

Surface and Volume Properties
Accessible surface: 667.41	Positive charged surface: 463.505	Negative charged surface: 203.905	Volume: 406.5
Hydrophobic surface: 558.086	Hydrophilic surface: 109.324

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00873860
CHEMDIV-ZINC02326059