MMsINC Database Search


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MMsINC code: MMs01134262

Type: Ionized
Formula: C₂₂H₂₄FN₄O+

SMILES:

Fc1ccc(-n2nc(cc2C(=O)N2CC[NH+](CC2)CC)-c2ccccc2)cc1

InChI:

InChI=1/C22H23FN4O/c1-2-25-12-14-26(15-13-25)22(28)21-16-20(17-6-4-3-5-7-17)24-27(21)19-10-8-18(23)9-11-19/h3-11,16H,2,12-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3985 kcal/mol

Physical Properties
Molecular Weight: 379.459 g/mol	logS: -4.77156	SlogP: 2.039	Reactive groups: 0

Topological Properties
Globularity: 0.109335	Sterimol/B1: 2.26942	Sterimol/B2: 3.68892	Sterimol/B3: 6.10879
Sterimol/B4: 10.257	Sterimol/L: 16.4503

Surface and Volume Properties
Accessible surface: 656.764	Positive charged surface: 408.638	Negative charged surface: 248.126	Volume: 375.5
Hydrophobic surface: 569.07	Hydrophilic surface: 87.694

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:

MMs01134261
COMGENEX-ZINC04376742