MMsINC Database Search


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MMsINC code: MMs00643797

Type: Ionized
Formula: C₂₃H₂₄FN₂O+

SMILES:

Fc1ccccc1N1CC[NH+](CC1)Cc1cc(Oc2ccccc2)ccc1

InChI:

InChI=1/C23H23FN2O/c24-22-11-4-5-12-23(22)26-15-13-25(14-16-26)18-19-7-6-10-21(17-19)27-20-8-2-1-3-9-20/h1-12,17H,13-16,18H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.323 kcal/mol

Physical Properties
Molecular Weight: 363.456 g/mol	logS: -5.18022	SlogP: 3.7895	Reactive groups: 0

Topological Properties
Globularity: 0.0446258	Sterimol/B1: 2.9381	Sterimol/B2: 4.06803	Sterimol/B3: 4.10708
Sterimol/B4: 6.13655	Sterimol/L: 20.2106

Surface and Volume Properties
Accessible surface: 646.459	Positive charged surface: 425.219	Negative charged surface: 221.24	Volume: 370.375
Hydrophobic surface: 613.521	Hydrophilic surface: 32.938

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

MMs00643796
CHEMBRIDGE-ZINC00755658