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MMsINC code: MMs01143774

Type: Ionized
Formula: C₁₈H₂₉FN₃O₂+

SMILES:

Fc1ccccc1C(=O)\N=C(/OC)\NC(CCC[NH+](CC)CC)C

InChI:

InChI=1/C18H28FN3O2/c1-5-22(6-2)13-9-10-14(3)20-18(24-4)21-17(23)15-11-7-8-12-16(15)19/h7-8,11-12,14H,5-6,9-10,13H2,1-4H3,(H,20,21,23)/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.556 kcal/mol

Physical Properties
Molecular Weight: 338.447 g/mol	logS: -3.64356	SlogP: 1.6513	Reactive groups: 0

Topological Properties
Globularity: 0.200953	Sterimol/B1: 2.16388	Sterimol/B2: 4.88929	Sterimol/B3: 6.71844
Sterimol/B4: 8.67817	Sterimol/L: 13.2641

Surface and Volume Properties
Accessible surface: 636.005	Positive charged surface: 471.892	Negative charged surface: 164.113	Volume: 353.75
Hydrophobic surface: 527.975	Hydrophilic surface: 108.03

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

search links for this molecule:

Parent related molecule:

MMs01143773
COMGENEX-ZINC04513168