MMsINC Database Search


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MMsINC code: MMs02118578

Type: Neutral
Formula: C₂₀H₁₉FN₂O₂

SMILES:

FCCCOc1ccc(cc1)-c1nc(ccn1)-c1ccc(OC)cc1

InChI:

InChI=1/C20H19FN2O2/c1-24-17-7-3-15(4-8-17)19-11-13-22-20(23-19)16-5-9-18(10-6-16)25-14-2-12-21/h3-11,13H,2,12,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.402 kcal/mol

Physical Properties
Molecular Weight: 338.382 g/mol	logS: -5.9948	SlogP: 4.5576	Reactive groups: 1

Topological Properties
Globularity: 0.00566493	Sterimol/B1: 2.36898	Sterimol/B2: 2.37438	Sterimol/B3: 2.37842
Sterimol/B4: 8.52026	Sterimol/L: 20.0486

Surface and Volume Properties
Accessible surface: 630.932	Positive charged surface: 405.959	Negative charged surface: 212.757	Volume: 329.125
Hydrophobic surface: 549.256	Hydrophilic surface: 81.676

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.