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MMsINC code: MMs00405640

Type: Ionized
Formula: C₁₈H₂₇FN₃O₂+

SMILES:

Fc1ccc(N2CC(CC2=O)C(=O)NCCC[NH+](CC)CC)cc1

InChI:

InChI=1/C18H26FN3O2/c1-3-21(4-2)11-5-10-20-18(24)14-12-17(23)22(13-14)16-8-6-15(19)7-9-16/h6-9,14H,3-5,10-13H2,1-2H3,(H,20,24)/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.6059 kcal/mol

Physical Properties
Molecular Weight: 336.431 g/mol	logS: -2.46546	SlogP: 0.6096	Reactive groups: 0

Topological Properties
Globularity: 0.0518612	Sterimol/B1: 2.32342	Sterimol/B2: 3.9278	Sterimol/B3: 3.94635
Sterimol/B4: 6.61969	Sterimol/L: 19.5042

Surface and Volume Properties
Accessible surface: 636.604	Positive charged surface: 436.125	Negative charged surface: 200.48	Volume: 340.5
Hydrophobic surface: 502.753	Hydrophilic surface: 133.851

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:

MMs00405639
ASINEX-ZINC04936766