MMsINC Database Search


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MMsINC code: MMs03782661

Type: Neutral
Formula: C₂₀H₂₆FN₃O₃

SMILES:

Fc1cc2c(N(C=C(C(O)=O)C2=O)C2CC2)cc1NCCCCCCCN

InChI:

InChI=1/C20H26FN3O3/c21-16-10-14-18(11-17(16)23-9-5-3-1-2-4-8-22)24(13-6-7-13)12-15(19(14)25)20(26)27/h10-13,23H,1-9,22H2,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.46 kcal/mol

Physical Properties
Molecular Weight: 375.444 g/mol	logS: -3.70152	SlogP: 3.2804	Reactive groups: 1

Topological Properties
Globularity: 0.0133396	Sterimol/B1: 2.62634	Sterimol/B2: 2.93124	Sterimol/B3: 3.09668
Sterimol/B4: 8.33582	Sterimol/L: 22.1166

Surface and Volume Properties
Accessible surface: 678.548	Positive charged surface: 471.817	Negative charged surface: 206.731	Volume: 359
Hydrophobic surface: 425.61	Hydrophilic surface: 252.938

Pharmacophoric Properties
Hydrogen bond donors: 4	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.