MMsINC Database Search


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MMsINC code: MMs01041962

Type: Neutral
Formula: C₂₁H₂₁FN₂O

SMILES:

Fc1ccc(cc1)-c1[nH]c(C)c(c1)C(=O)NCCCc1ccccc1

InChI:

InChI=1/C21H21FN2O/c1-15-19(14-20(24-15)17-9-11-18(22)12-10-17)21(25)23-13-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-12,14,24H,5,8,13H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2035 kcal/mol

Physical Properties
Molecular Weight: 336.41 g/mol	logS: -5.00892	SlogP: 4.49179	Reactive groups: 0

Topological Properties
Globularity: 0.0301785	Sterimol/B1: 1.969	Sterimol/B2: 3.61549	Sterimol/B3: 3.6206
Sterimol/B4: 9.74852	Sterimol/L: 18.4582

Surface and Volume Properties
Accessible surface: 638.083	Positive charged surface: 357.079	Negative charged surface: 281.003	Volume: 336.375
Hydrophobic surface: 570.839	Hydrophilic surface: 67.244

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