MMsINC Database Search


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MMsINC code: MMs00847691

Type: Neutral
Formula: C₁₆H₂₂FN₃O₂

SMILES:

Fc1ccc(cc1)CNC(=O)C1CCCN(C1)C(=O)N(C)C

InChI:

InChI=1/C16H22FN3O2/c1-19(2)16(22)20-9-3-4-13(11-20)15(21)18-10-12-5-7-14(17)8-6-12/h5-8,13H,3-4,9-11H2,1-2H3,(H,18,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1754 kcal/mol

Physical Properties
Molecular Weight: 307.369 g/mol	logS: -1.93666	SlogP: 2.1019	Reactive groups: 0

Topological Properties
Globularity: 0.09445	Sterimol/B1: 2.15985	Sterimol/B2: 3.04442	Sterimol/B3: 4.25543
Sterimol/B4: 8.67359	Sterimol/L: 14.4163

Surface and Volume Properties
Accessible surface: 552.46	Positive charged surface: 396.771	Negative charged surface: 155.689	Volume: 294.875
Hydrophobic surface: 481.411	Hydrophilic surface: 71.049

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.