MMsINC Database Search


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MMsINC code: MMs01152646

Type: Neutral
Formula: C₂₃H₂₅FN₂O₂

SMILES:

Fc1ccc(cc1)-c1n(c(C)c(c1)C(=O)NCCCOC)-c1cc(ccc1)C

InChI:

InChI=1/C23H25FN2O2/c1-16-6-4-7-20(14-16)26-17(2)21(23(27)25-12-5-13-28-3)15-22(26)18-8-10-19(24)11-9-18/h4,6-11,14-15H,5,12-13H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9211 kcal/mol

Physical Properties
Molecular Weight: 380.463 g/mol	logS: -5.51398	SlogP: 4.66654	Reactive groups: 0

Topological Properties
Globularity: 0.0383296	Sterimol/B1: 2.15742	Sterimol/B2: 2.25243	Sterimol/B3: 5.47061
Sterimol/B4: 9.66682	Sterimol/L: 19.4366

Surface and Volume Properties
Accessible surface: 682.591	Positive charged surface: 448.445	Negative charged surface: 234.146	Volume: 378.625
Hydrophobic surface: 628.604	Hydrophilic surface: 53.987

Pharmacophoric Properties
Hydrogen bond donors: 1	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.