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MMsINC code: MMs00405642

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.3701 kcal/mol

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

Topological Properties
Globularity: 0.0617153	Sterimol/B1: 3.40434	Sterimol/B2: 3.48318	Sterimol/B3: 4.57028
Sterimol/B4: 6.1922	Sterimol/L: 19.8628

Surface and Volume Properties
Accessible surface: 634.751	Positive charged surface: 435.166	Negative charged surface: 199.585	Volume: 341.5
Hydrophobic surface: 492.345	Hydrophilic surface: 142.406

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:

MMs00405641
ASINEX-ZINC04936769