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MMsINC code: MMs01169296

Type: Ionized
Formula: C₁₅H₂₃FN₃O₂+

SMILES:

Fc1ccc(cc1)C(=O)\N=C(/OCC)\NCCC[NH+](C)C

InChI:

InChI=1/C15H22FN3O2/c1-4-21-15(17-10-5-11-19(2)3)18-14(20)12-6-8-13(16)9-7-12/h6-9H,4-5,10-11H2,1-3H3,(H,17,18,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.12971 kcal/mol

Physical Properties
Molecular Weight: 296.366 g/mol	logS: -2.78737	SlogP: 0.4826	Reactive groups: 0

Topological Properties
Globularity: 0.0245471	Sterimol/B1: 2.19446	Sterimol/B2: 3.17552	Sterimol/B3: 3.21687
Sterimol/B4: 10.2351	Sterimol/L: 17.681

Surface and Volume Properties
Accessible surface: 598.802	Positive charged surface: 447.443	Negative charged surface: 151.358	Volume: 300.25
Hydrophobic surface: 463.877	Hydrophilic surface: 134.925

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:

MMs01169295
COMGENEX-ZINC04922678