MMsINC Database Search


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MMsINC code: MMs02994351

Type: Neutral
Formula: C₂₁H₁₈FNO₂

SMILES:

Fc1cc(ccc1)COC(=O)c1c2CCCCc2nc2c1cccc2

InChI:

InChI=1/C21H18FNO2/c22-15-7-5-6-14(12-15)13-25-21(24)20-16-8-1-3-10-18(16)23-19-11-4-2-9-17(19)20/h1,3,5-8,10,12H,2,4,9,11,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0126 kcal/mol

Physical Properties
Molecular Weight: 335.378 g/mol	logS: -5.50684	SlogP: 4.87604	Reactive groups: 0

Topological Properties
Globularity: 0.0973607	Sterimol/B1: 2.53404	Sterimol/B2: 3.66175	Sterimol/B3: 4.07965
Sterimol/B4: 9.665	Sterimol/L: 14.431

Surface and Volume Properties
Accessible surface: 581.869	Positive charged surface: 330.359	Negative charged surface: 245.975	Volume: 317.25
Hydrophobic surface: 533.193	Hydrophilic surface: 48.676

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.