MMsINC Database Search


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MMsINC code: MMs01144501

Type: Neutral
Formula: C₂₀H₂₀FN₃O₂

SMILES:

Fc1ccc(cc1)-c1nn(c(c1)C(=O)NCCC)-c1ccc(OC)cc1

InChI:

InChI=1/C20H20FN3O2/c1-3-12-22-20(25)19-13-18(14-4-6-15(21)7-5-14)23-24(19)16-8-10-17(26-2)11-9-16/h4-11,13H,3,12H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3601 kcal/mol

Physical Properties
Molecular Weight: 353.397 g/mol	logS: -5.10736	SlogP: 3.8268	Reactive groups: 0

Topological Properties
Globularity: 0.0330745	Sterimol/B1: 2.37378	Sterimol/B2: 2.76417	Sterimol/B3: 3.35954
Sterimol/B4: 12.5474	Sterimol/L: 17.0255

Surface and Volume Properties
Accessible surface: 637.48	Positive charged surface: 397.756	Negative charged surface: 239.724	Volume: 338.125
Hydrophobic surface: 552.247	Hydrophilic surface: 85.233

Pharmacophoric Properties
Hydrogen bond donors: 1	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.