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MMsINC code: MMs00818483

Type: Ionized
Formula: C₂₄H₂₆FN₂O+

SMILES:

Fc1ccccc1N1CC[NH+](CC1)Cc1cc(OCc2ccccc2)ccc1

InChI:

InChI=1/C24H25FN2O/c25-23-11-4-5-12-24(23)27-15-13-26(14-16-27)18-21-9-6-10-22(17-21)28-19-20-7-2-1-3-8-20/h1-12,17H,13-16,18-19H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.762 kcal/mol

Physical Properties
Molecular Weight: 377.483 g/mol	logS: -5.21579	SlogP: 3.8426	Reactive groups: 0

Topological Properties
Globularity: 0.0647992	Sterimol/B1: 2.41788	Sterimol/B2: 3.19803	Sterimol/B3: 4.18409
Sterimol/B4: 9.18261	Sterimol/L: 17.9956

Surface and Volume Properties
Accessible surface: 695.464	Positive charged surface: 452.793	Negative charged surface: 242.67	Volume: 387.375
Hydrophobic surface: 655.782	Hydrophilic surface: 39.682

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs00818482
CHEMBRIDGE-ZINC04981148