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MMsINC code: MMs01216444

Type: Ionized
Formula: C₁₆H₂₅FN₃O₂+

SMILES:

Fc1cc(ccc1)C(=O)\N=C(/OCCC)\NCCC[NH+](C)C

InChI:

InChI=1/C16H24FN3O2/c1-4-11-22-16(18-9-6-10-20(2)3)19-15(21)13-7-5-8-14(17)12-13/h5,7-8,12H,4,6,9-11H2,1-3H3,(H,18,19,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.14701 kcal/mol

Physical Properties
Molecular Weight: 310.393 g/mol	logS: -2.98914	SlogP: 0.8727	Reactive groups: 0

Topological Properties
Globularity: 0.025433	Sterimol/B1: 2.54188	Sterimol/B2: 3.17165	Sterimol/B3: 3.20772
Sterimol/B4: 11.5254	Sterimol/L: 17.2476

Surface and Volume Properties
Accessible surface: 628.807	Positive charged surface: 471.668	Negative charged surface: 157.139	Volume: 315.875
Hydrophobic surface: 498.198	Hydrophilic surface: 130.609

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01216443
COMGENEX-ZINC06838419