MMsINC Database Search


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MMsINC code: MMs03451835

Type: Neutral
Formula: C₂₀H₁₇F₂N₃O₃

SMILES:

Fc1cc2c(N(C=C(C(O)=O)C2=O)c2ccccc2F)cc1N1CCNCC1

InChI:

InChI=1/C20H17F2N3O3/c21-14-3-1-2-4-16(14)25-11-13(20(27)28)19(26)12-9-15(22)18(10-17(12)25)24-7-5-23-6-8-24/h1-4,9-11,23H,5-8H2,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.34 kcal/mol

Physical Properties
Molecular Weight: 385.37 g/mol	logS: -4.30105	SlogP: 2.6773	Reactive groups: 1

Topological Properties
Globularity: 0.113978	Sterimol/B1: 2.4214	Sterimol/B2: 3.11312	Sterimol/B3: 5.07799
Sterimol/B4: 9.16826	Sterimol/L: 15.4635

Surface and Volume Properties
Accessible surface: 593.102	Positive charged surface: 374.474	Negative charged surface: 218.628	Volume: 334.5
Hydrophobic surface: 423.672	Hydrophilic surface: 169.43

Pharmacophoric Properties
Hydrogen bond donors: 3	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.