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MMsINC code: MMs00100271

Type: Ionized
Formula: C₁₇H₂₄FN₂O₃+

SMILES:

Fc1ccccc1NC(=O)CC[NH+]1CC(CCC1)C(OCC)=O

InChI:

InChI=1/C17H23FN2O3/c1-2-23-17(22)13-6-5-10-20(12-13)11-9-16(21)19-15-8-4-3-7-14(15)18/h3-4,7-8,13H,2,5-6,9-12H2,1H3,(H,19,21)/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.9294 kcal/mol

Physical Properties
Molecular Weight: 323.388 g/mol	logS: -2.68161	SlogP: 1.0123	Reactive groups: 0

Topological Properties
Globularity: 0.0316737	Sterimol/B1: 2.5451	Sterimol/B2: 3.30516	Sterimol/B3: 4.54445
Sterimol/B4: 5.3041	Sterimol/L: 20.9713

Surface and Volume Properties
Accessible surface: 611.059	Positive charged surface: 426.463	Negative charged surface: 184.596	Volume: 319.375
Hydrophobic surface: 495.632	Hydrophilic surface: 115.427

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:

MMs00100270
ASINEX-ZINC00254325