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MMsINC code: MMs00487421

Type: Neutral
Formula: C₂₀H₁₇FN₂O₂

SMILES:

Fc1ccc(cc1)C(=O)\C=C/1\NCC2N(CCc3c2cccc3)C\1=O

InChI:

InChI=1/C20H17FN2O2/c21-15-7-5-14(6-8-15)19(24)11-17-20(25)23-10-9-13-3-1-2-4-16(13)18(23)12-22-17/h1-8,11,18,22H,9-10,12H2/b17-11-/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.147 kcal/mol

Physical Properties
Molecular Weight: 336.366 g/mol	logS: -4.49027	SlogP: 2.71697	Reactive groups: 1

Topological Properties
Globularity: 0.0320764	Sterimol/B1: 2.18638	Sterimol/B2: 3.44054	Sterimol/B3: 4.41027
Sterimol/B4: 5.97359	Sterimol/L: 18.0157

Surface and Volume Properties
Accessible surface: 569.664	Positive charged surface: 326.698	Negative charged surface: 242.966	Volume: 310.875
Hydrophobic surface: 483.632	Hydrophilic surface: 86.032

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

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

MMs00487422
CHEMBLOCK-ZINC00036305