MMsINC Database Search


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MMsINC code: MMs01180614

Type: Neutral
Formula: C₁₈H₂₁FN₂O₃

SMILES:

Fc1ccc(cc1)CNC(=O)CCN(C(=O)c1ccoc1)C(C)C

InChI:

InChI=1/C18H21FN2O3/c1-13(2)21(18(23)15-8-10-24-12-15)9-7-17(22)20-11-14-3-5-16(19)6-4-14/h3-6,8,10,12-13H,7,9,11H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.473 kcal/mol

Physical Properties
Molecular Weight: 332.375 g/mol	logS: -3.79546	SlogP: 3.2422	Reactive groups: 0

Topological Properties
Globularity: 0.0738073	Sterimol/B1: 2.58294	Sterimol/B2: 3.4878	Sterimol/B3: 4.04869
Sterimol/B4: 8.63458	Sterimol/L: 16.259

Surface and Volume Properties
Accessible surface: 590.678	Positive charged surface: 326.757	Negative charged surface: 263.921	Volume: 316.875
Hydrophobic surface: 472.34	Hydrophilic surface: 118.338

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.