MMsINC Database Search


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MMsINC code: MMs01024597

Type: Neutral
Formula: C₂₃H₂₁FN₂O₃

SMILES:

Fc1ccc(cc1)Cn1c2c(cccc2)c(CNCCc2occc2)c1C(O)=O

InChI:

InChI=1/C23H21FN2O3/c24-17-9-7-16(8-10-17)15-26-21-6-2-1-5-19(21)20(22(26)23(27)28)14-25-12-11-18-4-3-13-29-18/h1-10,13,25H,11-12,14-15H2,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5181 kcal/mol

Physical Properties
Molecular Weight: 392.43 g/mol	logS: -5.07543	SlogP: 4.98497	Reactive groups: 0

Topological Properties
Globularity: 0.0478903	Sterimol/B1: 2.45208	Sterimol/B2: 3.42619	Sterimol/B3: 4.04555
Sterimol/B4: 8.99386	Sterimol/L: 18.9131

Surface and Volume Properties
Accessible surface: 659.313	Positive charged surface: 367.267	Negative charged surface: 287.33	Volume: 370.25
Hydrophobic surface: 553.365	Hydrophilic surface: 105.948

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.