MMsINC Database Search


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MMsINC code: MMs01314629

Type: Neutral
Formula: C₁₇H₁₇FN₂O

SMILES:

Fc1cc(NCC(=O)N2CCc3c(C2)cccc3)ccc1

InChI:

InChI=1/C17H17FN2O/c18-15-6-3-7-16(10-15)19-11-17(21)20-9-8-13-4-1-2-5-14(13)12-20/h1-7,10,19H,8-9,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5519 kcal/mol

Physical Properties
Molecular Weight: 284.334 g/mol	logS: -3.49467	SlogP: 3.08887	Reactive groups: 0

Topological Properties
Globularity: 0.0413723	Sterimol/B1: 2.11906	Sterimol/B2: 3.44722	Sterimol/B3: 4.45038
Sterimol/B4: 6.11414	Sterimol/L: 15.9074

Surface and Volume Properties
Accessible surface: 527.645	Positive charged surface: 310.585	Negative charged surface: 217.06	Volume: 277.125
Hydrophobic surface: 476.28	Hydrophilic surface: 51.365

Pharmacophoric Properties
Hydrogen bond donors: 1	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.