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MMsINC code: MMs02042799

Type: Ionized
Formula: C₂₂H₂₈FN₂O₃+

SMILES:

Fc1ccccc1N1CC[NH+](CC1)CC(O)COc1ccc(cc1)C(=O)CC

InChI:

InChI=1/C22H27FN2O3/c1-2-22(27)17-7-9-19(10-8-17)28-16-18(26)15-24-11-13-25(14-12-24)21-6-4-3-5-20(21)23/h3-10,18,26H,2,11-16H2,1H3/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.304 kcal/mol

Physical Properties
Molecular Weight: 387.475 g/mol	logS: -3.78583	SlogP: 1.5632	Reactive groups: 0

Topological Properties
Globularity: 0.0260653	Sterimol/B1: 3.07198	Sterimol/B2: 3.44241	Sterimol/B3: 3.99228
Sterimol/B4: 4.79286	Sterimol/L: 23.8634

Surface and Volume Properties
Accessible surface: 697.435	Positive charged surface: 487.669	Negative charged surface: 209.766	Volume: 384.375
Hydrophobic surface: 578.189	Hydrophilic surface: 119.246

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02042798
IFLAB-ZINC04335329