MMsINC Database Search


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MMsINC code: MMs01206932

Type: Neutral
Formula: C₂₂H₂₇FN₂O₃

SMILES:

Fc1cc(ccc1)Cn1c(C(=O)N2CCC(CC2)C(OCC)=O)c(cc1C)C

InChI:

InChI=1/C22H27FN2O3/c1-4-28-22(27)18-8-10-24(11-9-18)21(26)20-15(2)12-16(3)25(20)14-17-6-5-7-19(23)13-17/h5-7,12-13,18H,4,8-11,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8426 kcal/mol

Physical Properties
Molecular Weight: 386.467 g/mol	logS: -3.49615	SlogP: 3.97404	Reactive groups: 0

Topological Properties
Globularity: 0.224837	Sterimol/B1: 3.24035	Sterimol/B2: 4.75033	Sterimol/B3: 6.66595
Sterimol/B4: 6.79722	Sterimol/L: 16.1673

Surface and Volume Properties
Accessible surface: 658.913	Positive charged surface: 424.722	Negative charged surface: 234.191	Volume: 378.25
Hydrophobic surface: 579.101	Hydrophilic surface: 79.812

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.