MMsINC Database Search


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MMsINC code: MMs00438644

Type: Neutral
Formula: C₁₃H₁₅FN₂O₂

SMILES:

Fc1cc(ccc1)C(=O)N1CCC(CC1)C(=O)N

InChI:

InChI=1/C13H15FN2O2/c14-11-3-1-2-10(8-11)13(18)16-6-4-9(5-7-16)12(15)17/h1-3,8-9H,4-7H2,(H2,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3199 kcal/mol

Physical Properties
Molecular Weight: 250.273 g/mol	logS: -2.30742	SlogP: 1.1632	Reactive groups: 0

Topological Properties
Globularity: 0.118278	Sterimol/B1: 2.37642	Sterimol/B2: 3.94219	Sterimol/B3: 4.23772
Sterimol/B4: 4.66528	Sterimol/L: 13.8567

Surface and Volume Properties
Accessible surface: 451.154	Positive charged surface: 279.064	Negative charged surface: 172.09	Volume: 230.375
Hydrophobic surface: 317.539	Hydrophilic surface: 133.615

Pharmacophoric Properties
Hydrogen bond donors: 1	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.