MMsINC Database Search


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MMsINC code: MMs00434603

Type: Neutral
Formula: C₂₁H₁₉FN₂O

SMILES:

Fc1ccc(cc1)C1(NC(=O)c2c3ncccc3ccc2)CCCC1

InChI:

InChI=1/C21H19FN2O/c22-17-10-8-16(9-11-17)21(12-1-2-13-21)24-20(25)18-7-3-5-15-6-4-14-23-19(15)18/h3-11,14H,1-2,12-13H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.079 kcal/mol

Physical Properties
Molecular Weight: 334.394 g/mol	logS: -5.13835	SlogP: 4.8847	Reactive groups: 0

Topological Properties
Globularity: 0.166793	Sterimol/B1: 2.33728	Sterimol/B2: 3.09913	Sterimol/B3: 5.62868
Sterimol/B4: 7.94368	Sterimol/L: 13.9273

Surface and Volume Properties
Accessible surface: 568.721	Positive charged surface: 345.922	Negative charged surface: 217.265	Volume: 321.75
Hydrophobic surface: 544.839	Hydrophilic surface: 23.882

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.