MMsINC Database Search


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MMsINC code: MMs01210418

Type: Neutral
Formula: C₂₃H₂₉FN₂O₃

SMILES:

Fc1ccc(cc1)Cn1c(C(=O)N2CC(CCC2)C(OCC)=O)c(C)c(C)c1C

InChI:

InChI=1/C23H29FN2O3/c1-5-29-23(28)19-7-6-12-25(14-19)22(27)21-16(3)15(2)17(4)26(21)13-18-8-10-20(24)11-9-18/h8-11,19H,5-7,12-14H2,1-4H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5944 kcal/mol

Physical Properties
Molecular Weight: 400.494 g/mol	logS: -3.65662	SlogP: 4.28246	Reactive groups: 0

Topological Properties
Globularity: 0.151648	Sterimol/B1: 3.21191	Sterimol/B2: 5.84397	Sterimol/B3: 5.96906
Sterimol/B4: 6.44304	Sterimol/L: 16.506

Surface and Volume Properties
Accessible surface: 676.169	Positive charged surface: 431.412	Negative charged surface: 244.758	Volume: 397.125
Hydrophobic surface: 596.057	Hydrophilic surface: 80.112

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.