MMsINC Database Search


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

MMsINC code: MMs01051314

Type: Neutral
Formula: C₁₈H₁₇FN₂O₂

SMILES:

Fc1cc(NC(=O)C(N2Cc3c(cccc3)C2=O)C)ccc1C

InChI:

InChI=1/C18H17FN2O2/c1-11-7-8-14(9-16(11)19)20-17(22)12(2)21-10-13-5-3-4-6-15(13)18(21)23/h3-9,12H,10H2,1-2H3,(H,20,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6182 kcal/mol

Physical Properties
Molecular Weight: 312.344 g/mol	logS: -4.32651	SlogP: 3.38352	Reactive groups: 0

Topological Properties
Globularity: 0.0650645	Sterimol/B1: 2.53193	Sterimol/B2: 3.65277	Sterimol/B3: 3.77493
Sterimol/B4: 6.65409	Sterimol/L: 16.8269

Surface and Volume Properties
Accessible surface: 559.603	Positive charged surface: 327.846	Negative charged surface: 231.757	Volume: 295.25
Hydrophobic surface: 483.227	Hydrophilic surface: 76.376

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

Ions/Tautomers related molecules: no related molecules available.