MMsINC Database Search


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MMsINC code: MMs00395025

Type: Neutral
Formula: C₁₇H₂₄FN₃O₂

SMILES:

Fc1ccccc1C(=O)NC1CCN(CC1)C(=O)N(CC)CC

InChI:

InChI=1/C17H24FN3O2/c1-3-20(4-2)17(23)21-11-9-13(10-12-21)19-16(22)14-7-5-6-8-15(14)18/h5-8,13H,3-4,9-12H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.195 kcal/mol

Physical Properties
Molecular Weight: 321.396 g/mol	logS: -2.8346	SlogP: 2.4817	Reactive groups: 0

Topological Properties
Globularity: 0.0586463	Sterimol/B1: 3.38711	Sterimol/B2: 3.76922	Sterimol/B3: 3.94414
Sterimol/B4: 5.37197	Sterimol/L: 18.2997

Surface and Volume Properties
Accessible surface: 572.796	Positive charged surface: 381.724	Negative charged surface: 191.072	Volume: 314.125
Hydrophobic surface: 470.476	Hydrophilic surface: 102.32

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.