MMsINC Database Search


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MMsINC code: MMs01486630

Type: Neutral
Formula: C₁₇H₂₁FN₂O₃

SMILES:

Fc1cc(ccc1OC)CN1C(=O)C(NC1=O)C1CCCCC1

InChI:

InChI=1/C17H21FN2O3/c1-23-14-8-7-11(9-13(14)18)10-20-16(21)15(19-17(20)22)12-5-3-2-4-6-12/h7-9,12,15H,2-6,10H2,1H3,(H,19,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.9326 kcal/mol

Physical Properties
Molecular Weight: 320.364 g/mol	logS: -4.32212	SlogP: 3.1014	Reactive groups: 0

Topological Properties
Globularity: 0.139164	Sterimol/B1: 2.70514	Sterimol/B2: 3.51369	Sterimol/B3: 4.91648
Sterimol/B4: 7.15288	Sterimol/L: 14.0784

Surface and Volume Properties
Accessible surface: 537.636	Positive charged surface: 374.843	Negative charged surface: 162.792	Volume: 297.875
Hydrophobic surface: 432.125	Hydrophilic surface: 105.511

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.