MMsINC Database Search


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MMsINC code: MMs02806587

Type: Ionized
Formula: C₂₃H₂₃FN₅+

SMILES:

Fc1ccc(-n2cc(c3c2ncnc3N2CC[NH+](CC2)C)-c2ccccc2)cc1

InChI:

InChI=1/C23H22FN5/c1-27-11-13-28(14-12-27)22-21-20(17-5-3-2-4-6-17)15-29(23(21)26-16-25-22)19-9-7-18(24)8-10-19/h2-10,15-16H,11-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.569 kcal/mol

Physical Properties
Molecular Weight: 388.47 g/mol	logS: -6.51494	SlogP: 2.5613	Reactive groups: 0

Topological Properties
Globularity: 0.0620746	Sterimol/B1: 3.35735	Sterimol/B2: 4.15224	Sterimol/B3: 5.46625
Sterimol/B4: 6.23625	Sterimol/L: 17.8838

Surface and Volume Properties
Accessible surface: 625.9	Positive charged surface: 437.386	Negative charged surface: 185.819	Volume: 383
Hydrophobic surface: 517.707	Hydrophilic surface: 108.193

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02806586
PUBCHEM-ZINC01447671