MMsINC Database Search


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MMsINC code: MMs02637430

Type: Neutral
Formula: C₁₈H₁₇FN₂O₂

SMILES:

Fc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)c1ccccc1

InChI:

InChI=1/C18H17FN2O2/c19-16-8-6-15(7-9-16)18(23)21-12-10-20(11-13-21)17(22)14-4-2-1-3-5-14/h1-9H,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.006 kcal/mol

Physical Properties
Molecular Weight: 312.344 g/mol	logS: -3.70332	SlogP: 2.4239	Reactive groups: 0

Topological Properties
Globularity: 0.0873665	Sterimol/B1: 2.6104	Sterimol/B2: 3.30261	Sterimol/B3: 3.33734
Sterimol/B4: 7.28514	Sterimol/L: 14.6183

Surface and Volume Properties
Accessible surface: 534.016	Positive charged surface: 312.669	Negative charged surface: 221.348	Volume: 292.125
Hydrophobic surface: 469.146	Hydrophilic surface: 64.87

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.