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MMsINC code: MMs01136218

Type: Ionized
Formula: C₂₂H₂₅FN₃O+

SMILES:

Fc1ccc(cc1)-c1n(c(C)c(c1)C(=O)NCC[NH+](C)C)-c1ccccc1

InChI:

InChI=1/C22H24FN3O/c1-16-20(22(27)24-13-14-25(2)3)15-21(17-9-11-18(23)12-10-17)26(16)19-7-5-4-6-8-19/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)=83.1572 kcal/mol

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

Topological Properties
Globularity: 0.0610406	Sterimol/B1: 2.47325	Sterimol/B2: 2.68716	Sterimol/B3: 4.84678
Sterimol/B4: 8.97846	Sterimol/L: 17.6044

Surface and Volume Properties
Accessible surface: 664.043	Positive charged surface: 452.182	Negative charged surface: 211.861	Volume: 372.75
Hydrophobic surface: 560.701	Hydrophilic surface: 103.342

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

search links for this molecule:

Parent related molecule:

MMs01136217
COMGENEX-ZINC04400872