MMsINC Database Search


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MMsINC code: MMs01210935

Type: Neutral
Formula: C₂₁H₂₅FN₂O₂

SMILES:

Fc1cc(ccc1)Cn1c2c(CCCC2)c(C)c1C(=O)N1CCOCC1

InChI:

InChI=1/C21H25FN2O2/c1-15-18-7-2-3-8-19(18)24(14-16-5-4-6-17(22)13-16)20(15)21(25)23-9-11-26-12-10-23/h4-6,13H,2-3,7-12,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.855 kcal/mol

Physical Properties
Molecular Weight: 356.441 g/mol	logS: -3.51881	SlogP: 3.60146	Reactive groups: 0

Topological Properties
Globularity: 0.187504	Sterimol/B1: 2.1468	Sterimol/B2: 3.56088	Sterimol/B3: 5.90835
Sterimol/B4: 8.29531	Sterimol/L: 14.1313

Surface and Volume Properties
Accessible surface: 584.371	Positive charged surface: 411.964	Negative charged surface: 172.407	Volume: 349.625
Hydrophobic surface: 546.436	Hydrophilic surface: 37.935

Pharmacophoric Properties
Hydrogen bond donors: 0	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.