MMsINC Database Search


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MMsINC code: MMs01628800

Type: Neutral
Formula: C₁₇H₁₈FNO

SMILES:

Fc1ccccc1CNC(=O)C(CC)c1ccccc1

InChI:

InChI=1/C17H18FNO/c1-2-15(13-8-4-3-5-9-13)17(20)19-12-14-10-6-7-11-16(14)18/h3-11,15H,2,12H2,1H3,(H,19,20)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.23 kcal/mol

Physical Properties
Molecular Weight: 271.335 g/mol	logS: -4.37235	SlogP: 3.9021	Reactive groups: 0

Topological Properties
Globularity: 0.106427	Sterimol/B1: 2.24103	Sterimol/B2: 3.29419	Sterimol/B3: 4.16688
Sterimol/B4: 6.38481	Sterimol/L: 16.1219

Surface and Volume Properties
Accessible surface: 529.261	Positive charged surface: 306.71	Negative charged surface: 222.551	Volume: 273
Hydrophobic surface: 471.046	Hydrophilic surface: 58.215

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

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Ions/Tautomers related molecules: no related molecules available.