MMsINC Database Search


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MMsINC code: MMs00427931

Type: Neutral
Formula: C₁₇H₂₁FN₂O₂

SMILES:

Fc1ccc(cc1)CCN1CC(CC1=O)C(=O)N1CCCC1

InChI:

InChI=1/C17H21FN2O2/c18-15-5-3-13(4-6-15)7-10-20-12-14(11-16(20)21)17(22)19-8-1-2-9-19/h3-6,14H,1-2,7-12H2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7354 kcal/mol

Physical Properties
Molecular Weight: 304.365 g/mol	logS: -2.18767	SlogP: 1.83907	Reactive groups: 0

Topological Properties
Globularity: 0.0386359	Sterimol/B1: 2.63366	Sterimol/B2: 3.01365	Sterimol/B3: 3.71282
Sterimol/B4: 5.4231	Sterimol/L: 18.5582

Surface and Volume Properties
Accessible surface: 556.864	Positive charged surface: 370.945	Negative charged surface: 185.919	Volume: 297.5
Hydrophobic surface: 487.058	Hydrophilic surface: 69.806

Pharmacophoric Properties
Hydrogen bond donors: 0	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.