MMsINC Database Search


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MMsINC code: MMs00781114

Type: Neutral
Formula: C₁₇H₂₁FN₂O₂

SMILES:

Fc1ccc(N2CC(CC2=O)C(=O)N2CC(CCC2)C)cc1

InChI:

InChI=1/C17H21FN2O2/c1-12-3-2-8-19(10-12)17(22)13-9-16(21)20(11-13)15-6-4-14(18)5-7-15/h4-7,12-13H,2-3,8-11H2,1H3/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0252 kcal/mol

Physical Properties
Molecular Weight: 304.365 g/mol	logS: -2.5857	SlogP: 2.4371	Reactive groups: 0

Topological Properties
Globularity: 0.0844396	Sterimol/B1: 2.45932	Sterimol/B2: 3.35281	Sterimol/B3: 4.01604
Sterimol/B4: 6.6189	Sterimol/L: 16.2793

Surface and Volume Properties
Accessible surface: 531.986	Positive charged surface: 344.234	Negative charged surface: 187.752	Volume: 292
Hydrophobic surface: 449.884	Hydrophilic surface: 82.102

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.