MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00092954

Type: Tautomer
Formula: C₁₈H₂₂FN₃O₃

SMILES:

Fc1ccccc1C1N(CCN2CCNCC2)C(=O)C(O)=C1C(=O)C

InChI:

InChI=1/C18H22FN3O3/c1-12(23)15-16(13-4-2-3-5-14(13)19)22(18(25)17(15)24)11-10-21-8-6-20-7-9-21/h2-5,16,20,24H,6-11H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6592 kcal/mol

Physical Properties
Molecular Weight: 347.39 g/mol	logS: -2.21071	SlogP: 1.1108	Reactive groups: 1

Topological Properties
Globularity: 0.138016	Sterimol/B1: 2.20853	Sterimol/B2: 5.09134	Sterimol/B3: 6.16836
Sterimol/B4: 6.32589	Sterimol/L: 14.369

Surface and Volume Properties
Accessible surface: 574.885	Positive charged surface: 398.77	Negative charged surface: 176.115	Volume: 323.25
Hydrophobic surface: 429.674	Hydrophilic surface: 145.211

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

search links for this molecule:

Parent related molecule:

MMs00092953
ASINEX-ZINC00209898