MMsINC Database Search


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MMsINC code: MMs03821724

Type: Neutral
Formula: C₂₂H₂₁FN₂O₂

SMILES:

Fc1ccccc1C(N1CCC(CC1)C(O)=O)c1cc2c(nc1)cccc2

InChI:

InChI=1/C22H21FN2O2/c23-19-7-3-2-6-18(19)21(25-11-9-15(10-12-25)22(26)27)17-13-16-5-1-4-8-20(16)24-14-17/h1-8,13-15,21H,9-12H2,(H,26,27)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7066 kcal/mol

Physical Properties
Molecular Weight: 364.42 g/mol	logS: -4.21245	SlogP: 4.3554	Reactive groups: 0

Topological Properties
Globularity: 0.132715	Sterimol/B1: 3.10639	Sterimol/B2: 3.54711	Sterimol/B3: 4.68397
Sterimol/B4: 8.77713	Sterimol/L: 16.0163

Surface and Volume Properties
Accessible surface: 594.792	Positive charged surface: 363.962	Negative charged surface: 226.616	Volume: 347
Hydrophobic surface: 483.107	Hydrophilic surface: 111.685

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.