MMsINC Database Search


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MMsINC code: MMs00818082

Type: Ionized
Formula: C₂₂H₂₄FN₂O+

SMILES:

Fc1ccccc1N1CC[NH+](CC1)Cc1c2c(cccc2)c(OC)cc1

InChI:

InChI=1/C22H23FN2O/c1-26-22-11-10-17(18-6-2-3-7-19(18)22)16-24-12-14-25(15-13-24)21-9-5-4-8-20(21)23/h2-11H,12-16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.065 kcal/mol

Physical Properties
Molecular Weight: 351.445 g/mol	logS: -5.32577	SlogP: 3.159	Reactive groups: 0

Topological Properties
Globularity: 0.0612866	Sterimol/B1: 2.21254	Sterimol/B2: 2.6061	Sterimol/B3: 4.53615
Sterimol/B4: 8.18835	Sterimol/L: 18.2296

Surface and Volume Properties
Accessible surface: 625.826	Positive charged surface: 430.632	Negative charged surface: 184.271	Volume: 358.5
Hydrophobic surface: 594.221	Hydrophilic surface: 31.605

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:

MMs00818081
CHEMBRIDGE-ZINC04980730