MMsINC Database Search


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MMsINC code: MMs02011305

Type: Neutral
Formula: C₂₂H₂₁FN₂O₂

SMILES:

Fc1cc2CCC(N(c2cc1)C(=O)C(=O)c1c2c(n(C)c1C)cccc2)C

InChI:

InChI=1/C22H21FN2O2/c1-13-8-9-15-12-16(23)10-11-18(15)25(13)22(27)21(26)20-14(2)24(3)19-7-5-4-6-17(19)20/h4-7,10-13H,8-9H2,1-3H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=184.733 kcal/mol

Physical Properties
Molecular Weight: 364.42 g/mol	logS: -5.08536	SlogP: 4.53559	Reactive groups: 0

Topological Properties
Globularity: 0.130594	Sterimol/B1: 2.22627	Sterimol/B2: 3.06573	Sterimol/B3: 5.03428
Sterimol/B4: 7.97853	Sterimol/L: 15.2874

Surface and Volume Properties
Accessible surface: 570.27	Positive charged surface: 335.083	Negative charged surface: 231.83	Volume: 343.75
Hydrophobic surface: 512.27	Hydrophilic surface: 58

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.