MMsINC Database Search


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MMsINC code: MMs01030408

Type: Neutral
Formula: C₂₀H₂₁FN₂O₂

SMILES:

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

InChI:

InChI=1/C20H21FN2O2/c1-2-11-22-12-17-16-5-3-4-6-18(16)23(19(17)20(24)25)13-14-7-9-15(21)10-8-14/h3-10,22H,2,11-13H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.288 kcal/mol

Physical Properties
Molecular Weight: 340.398 g/mol	logS: -4.02347	SlogP: 4.5593	Reactive groups: 0

Topological Properties
Globularity: 0.0676289	Sterimol/B1: 3.55349	Sterimol/B2: 3.79876	Sterimol/B3: 4.2087
Sterimol/B4: 7.19377	Sterimol/L: 16.9869

Surface and Volume Properties
Accessible surface: 589.488	Positive charged surface: 360.598	Negative charged surface: 223.707	Volume: 330
Hydrophobic surface: 473.763	Hydrophilic surface: 115.725

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.