MMsINC Database Search


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MMsINC code: MMs00327280

Type: Neutral
Formula: C₂₃H₂₁FN₂O

SMILES:

Fc1ccccc1NC(=O)c1ccc(cc1)CN1CCc2c(C1)cccc2

InChI:

InChI=1/C23H21FN2O/c24-21-7-3-4-8-22(21)25-23(27)19-11-9-17(10-12-19)15-26-14-13-18-5-1-2-6-20(18)16-26/h1-12H,13-16H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.249 kcal/mol

Physical Properties
Molecular Weight: 360.432 g/mol	logS: -5.47307	SlogP: 5.16907	Reactive groups: 0

Topological Properties
Globularity: 0.0465643	Sterimol/B1: 2.33672	Sterimol/B2: 2.9828	Sterimol/B3: 4.6263
Sterimol/B4: 7.58439	Sterimol/L: 18.5908

Surface and Volume Properties
Accessible surface: 643.632	Positive charged surface: 377.125	Negative charged surface: 266.507	Volume: 353.125
Hydrophobic surface: 597.938	Hydrophilic surface: 45.694

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00327281
ASINEX-ZINC04363229