MMsINC Database Search


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MMsINC code: MMs01503850

Type: Neutral
Formula: C₁₈H₂₁FN₂O₃

SMILES:

Fc1ccc(cc1)CNC(=O)CCN1C(=O)C2C(CCCC2)C1=O

InChI:

InChI=1/C18H21FN2O3/c19-13-7-5-12(6-8-13)11-20-16(22)9-10-21-17(23)14-3-1-2-4-15(14)18(21)24/h5-8,14-15H,1-4,9-11H2,(H,20,22)/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.7425 kcal/mol

Physical Properties
Molecular Weight: 332.375 g/mol	logS: -3.40642	SlogP: 2.2736	Reactive groups: 0

Topological Properties
Globularity: 0.0665865	Sterimol/B1: 2.89326	Sterimol/B2: 3.75228	Sterimol/B3: 4.13072
Sterimol/B4: 5.27002	Sterimol/L: 18.2415

Surface and Volume Properties
Accessible surface: 591.958	Positive charged surface: 376.854	Negative charged surface: 215.104	Volume: 311.25
Hydrophobic surface: 471.321	Hydrophilic surface: 120.637

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.