MMsINC Database Search


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MMsINC code: MMs00707335

Type: Neutral
Formula: C₁₈H₁₇FN₂O

SMILES:

Fc1ccccc1C(=O)NCCc1c2cc(ccc2[nH]c1)C

InChI:

InChI=1/C18H17FN2O/c1-12-6-7-17-15(10-12)13(11-21-17)8-9-20-18(22)14-4-2-3-5-16(14)19/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)=54.0078 kcal/mol

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

Topological Properties
Globularity: 0.0599746	Sterimol/B1: 1.969	Sterimol/B2: 3.58654	Sterimol/B3: 4.42098
Sterimol/B4: 8.13515	Sterimol/L: 16.8929

Surface and Volume Properties
Accessible surface: 557.991	Positive charged surface: 322.412	Negative charged surface: 231.081	Volume: 288.875
Hydrophobic surface: 468.455	Hydrophilic surface: 89.536

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

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Ions/Tautomers related molecules: no related molecules available.