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MMsINC code: MMs00502500

Type: Ionized
Formula: C₁₈H₂₄FN₂O₃+

SMILES:

Fc1ccc(cc1)C1N(CC[NH+](CC)CC)C(=O)C(=O)C1C(=O)C

InChI:

InChI=1/C18H23FN2O3/c1-4-20(5-2)10-11-21-16(13-6-8-14(19)9-7-13)15(12(3)22)17(23)18(21)24/h6-9,15-16H,4-5,10-11H2,1-3H3/p+1/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8099 kcal/mol

Physical Properties
Molecular Weight: 335.399 g/mol	logS: -2.8233	SlogP: 0.5035	Reactive groups: 0

Topological Properties
Globularity: 0.124422	Sterimol/B1: 3.22469	Sterimol/B2: 4.43368	Sterimol/B3: 4.79572
Sterimol/B4: 6.54691	Sterimol/L: 14.5592

Surface and Volume Properties
Accessible surface: 574.669	Positive charged surface: 345.669	Negative charged surface: 229	Volume: 329.625
Hydrophobic surface: 415.533	Hydrophilic surface: 159.136

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00502495
CHEMBLOCK-ZINC00208669