MMsINC Database Search


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MMsINC code: MMs03163808

Type: Neutral
Formula: C₁₇H₂₁FN₂O₂

SMILES:

Fc1ccc(NC(=O)C2CC(=O)N(C2)C2CCCCC2)cc1

InChI:

InChI=1/C17H21FN2O2/c18-13-6-8-14(9-7-13)19-17(22)12-10-16(21)20(11-12)15-4-2-1-3-5-15/h6-9,12,15H,1-5,10-11H2,(H,19,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3113 kcal/mol

Physical Properties
Molecular Weight: 304.365 g/mol	logS: -3.20691	SlogP: 2.9454	Reactive groups: 0

Topological Properties
Globularity: 0.0540287	Sterimol/B1: 3.57166	Sterimol/B2: 3.68347	Sterimol/B3: 4.30243
Sterimol/B4: 5.2148	Sterimol/L: 16.23

Surface and Volume Properties
Accessible surface: 540.103	Positive charged surface: 354.791	Negative charged surface: 185.312	Volume: 292.125
Hydrophobic surface: 483.512	Hydrophilic surface: 56.591

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

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Ions/Tautomers related molecules: no related molecules available.