MMsINC Database Search


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MMsINC code: MMs01656426

Type: Neutral
Formula: C₁₈H₁₈FN₃O₂

SMILES:

Fc1ccc(cc1)CCNC(=O)Cn1c2c(nc1CO)cccc2

InChI:

InChI=1/C18H18FN3O2/c19-14-7-5-13(6-8-14)9-10-20-18(24)11-22-16-4-2-1-3-15(16)21-17(22)12-23/h1-8,23H,9-12H2,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1178 kcal/mol

Physical Properties
Molecular Weight: 327.359 g/mol	logS: -3.59835	SlogP: 2.55937	Reactive groups: 0

Topological Properties
Globularity: 0.059726	Sterimol/B1: 2.68558	Sterimol/B2: 2.8323	Sterimol/B3: 4.18653
Sterimol/B4: 8.46365	Sterimol/L: 17.1639

Surface and Volume Properties
Accessible surface: 600.133	Positive charged surface: 357.329	Negative charged surface: 242.804	Volume: 309.5
Hydrophobic surface: 473.617	Hydrophilic surface: 126.516

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.