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MMsINC code: MMs01153035

Type: Ionized
Formula: C₂₂H₂₅FN₃O+

SMILES:

Fc1ccc(-n2c(cc(C(=O)NCC[NH+](C)C)c2C)-c2ccccc2)cc1

InChI:

InChI=1/C22H24FN3O/c1-16-20(22(27)24-13-14-25(2)3)15-21(17-7-5-4-6-8-17)26(16)19-11-9-18(23)10-12-19/h4-12,15H,13-14H2,1-3H3,(H,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3145 kcal/mol

Physical Properties
Molecular Weight: 366.46 g/mol	logS: -4.56915	SlogP: 2.46612	Reactive groups: 0

Topological Properties
Globularity: 0.0604941	Sterimol/B1: 2.43578	Sterimol/B2: 2.71598	Sterimol/B3: 4.89279
Sterimol/B4: 8.83427	Sterimol/L: 17.8158

Surface and Volume Properties
Accessible surface: 663.54	Positive charged surface: 454.343	Negative charged surface: 209.197	Volume: 371.625
Hydrophobic surface: 561.206	Hydrophilic surface: 102.334

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

MMs01153034
COMGENEX-ZINC04631016