MMsINC Database Search


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

MMsINC code: MMs00265215

Type: Neutral
Formula: C₁₈H₁₇FN₂O

SMILES:

Fc1ccc(cc1)C(=O)NCCc1c2cc(ccc2[nH]c1)C

InChI:

InChI=1/C18H17FN2O/c1-12-2-7-17-16(10-12)14(11-21-17)8-9-20-18(22)13-3-5-15(19)6-4-13/h2-7,10-11,21H,8-9H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9572 kcal/mol

Physical Properties
Molecular Weight: 296.345 g/mol	logS: -4.41918	SlogP: 3.58789	Reactive groups: 0

Topological Properties
Globularity: 0.057892	Sterimol/B1: 1.969	Sterimol/B2: 3.57366	Sterimol/B3: 4.16221
Sterimol/B4: 8.13724	Sterimol/L: 17.1608

Surface and Volume Properties
Accessible surface: 560.151	Positive charged surface: 314.232	Negative charged surface: 241.421	Volume: 290
Hydrophobic surface: 468.073	Hydrophilic surface: 92.078

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.