MMsINC Database Search


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

MMsINC code: MMs00105291

Type: Neutral
Formula: C₁₈H₁₈FN₃O₃

SMILES:

Fc1ccccc1C1N(CCCn2ccnc2)C(=O)C(=O)C1C(=O)C

InChI:

InChI=1/C18H18FN3O3/c1-12(23)15-16(13-5-2-3-6-14(13)19)22(18(25)17(15)24)9-4-8-21-10-7-20-11-21/h2-3,5-7,10-11,15-16H,4,8-9H2,1H3/t15-,16-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1752 kcal/mol

Physical Properties
Molecular Weight: 343.358 g/mol	logS: -2.78972	SlogP: 2.132	Reactive groups: 0

Topological Properties
Globularity: 0.161798	Sterimol/B1: 2.5205	Sterimol/B2: 3.17166	Sterimol/B3: 5.46157
Sterimol/B4: 9.25118	Sterimol/L: 14.3751

Surface and Volume Properties
Accessible surface: 582.118	Positive charged surface: 351.144	Negative charged surface: 230.975	Volume: 313.75
Hydrophobic surface: 442.666	Hydrophilic surface: 139.452

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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:

Ions/Tautomers related molecules

MMs00105292
ASINEX-ZINC00273506