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MMsINC code: MMs01174985

Type: Ionized
Formula: C₁₉H₃₁FN₃O₂+

SMILES:

Fc1ccc(cc1)C(=O)\N=C(/OCC)\NC(CCC[NH+](CC)CC)C

InChI:

InChI=1/C19H30FN3O2/c1-5-23(6-2)14-8-9-15(4)21-19(25-7-3)22-18(24)16-10-12-17(20)13-11-16/h10-13,15H,5-9,14H2,1-4H3,(H,21,22,24)/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.3802 kcal/mol

Physical Properties
Molecular Weight: 352.474 g/mol	logS: -3.97077	SlogP: 2.0414	Reactive groups: 0

Topological Properties
Globularity: 0.165518	Sterimol/B1: 2.07399	Sterimol/B2: 6.13068	Sterimol/B3: 6.62809
Sterimol/B4: 7.55037	Sterimol/L: 15.8365

Surface and Volume Properties
Accessible surface: 693.677	Positive charged surface: 485.556	Negative charged surface: 208.121	Volume: 371.25
Hydrophobic surface: 558.506	Hydrophilic surface: 135.171

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs01174984
COMGENEX-ZINC05097202