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MMsINC code: MMs00681634

Type: Ionized
Formula: C₂₄H₂₉FN₃O₃+

SMILES:

Fc1ccccc1N1CCN(CC1)C(=O)C1CC[NH+](CC1)Cc1cc2OCOc2cc1

InChI:

InChI=1/C24H28FN3O3/c25-20-3-1-2-4-21(20)27-11-13-28(14-12-27)24(29)19-7-9-26(10-8-19)16-18-5-6-22-23(15-18)31-17-30-22/h1-6,15,19H,7-14,16-17H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7771 kcal/mol

Physical Properties
Molecular Weight: 426.512 g/mol	logS: -3.72805	SlogP: 1.9645	Reactive groups: 0

Topological Properties
Globularity: 0.0449462	Sterimol/B1: 3.55546	Sterimol/B2: 3.85849	Sterimol/B3: 4.70425
Sterimol/B4: 6.44988	Sterimol/L: 20.3795

Surface and Volume Properties
Accessible surface: 701.5	Positive charged surface: 507.234	Negative charged surface: 194.265	Volume: 410.5
Hydrophobic surface: 587.258	Hydrophilic surface: 114.242

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

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:

MMs00681633
CHEMBRIDGE-ZINC01179451