MMsINC Database Search


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MMsINC code: MMs01047707

Type: Neutral
Formula: C₂₁H₂₁FN₂O

SMILES:

Fc1ccc(cc1)Cn1cc(c2c1cccc2)CCC(=O)NC1CC1

InChI:

InChI=1/C21H21FN2O/c22-17-8-5-15(6-9-17)13-24-14-16(19-3-1-2-4-20(19)24)7-12-21(25)23-18-10-11-18/h1-6,8-9,14,18H,7,10-13H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7388 kcal/mol

Physical Properties
Molecular Weight: 336.41 g/mol	logS: -4.27357	SlogP: 4.30627	Reactive groups: 0

Topological Properties
Globularity: 0.0492034	Sterimol/B1: 2.43314	Sterimol/B2: 2.82175	Sterimol/B3: 4.40811
Sterimol/B4: 8.76128	Sterimol/L: 18.2539

Surface and Volume Properties
Accessible surface: 624.019	Positive charged surface: 369.3	Negative charged surface: 250	Volume: 336.75
Hydrophobic surface: 512.519	Hydrophilic surface: 111.5

Pharmacophoric Properties
Hydrogen bond donors: 1	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.