MMsINC Database Search


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MMsINC code: MMs01544376

Type: Neutral
Formula: C₁₇H₂₁FN₂O₂

SMILES:

Fc1ccc(cc1)CN1C(=O)C2(NC1=O)CCC(CC2)CC

InChI:

InChI=1/C17H21FN2O2/c1-2-12-7-9-17(10-8-12)15(21)20(16(22)19-17)11-13-3-5-14(18)6-4-13/h3-6,12H,2,7-11H2,1H3,(H,19,22)/t12-,17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1614 kcal/mol

Physical Properties
Molecular Weight: 304.365 g/mol	logS: -4.59895	SlogP: 3.4829	Reactive groups: 0

Topological Properties
Globularity: 0.102754	Sterimol/B1: 2.69719	Sterimol/B2: 3.84666	Sterimol/B3: 4.03185
Sterimol/B4: 5.89403	Sterimol/L: 15.3084

Surface and Volume Properties
Accessible surface: 525.86	Positive charged surface: 330.367	Negative charged surface: 195.492	Volume: 290.25
Hydrophobic surface: 420.829	Hydrophilic surface: 105.031

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.