MMsINC Database Search


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MMsINC code: MMs00292784

Type: Neutral
Formula: C₂₅H₃₄FN

SMILES:

Fc1cc(ccc1C1CCC(CC1)CCCCC)-c1ncc(cc1)CCC

InChI:

InChI=1/C25H34FN/c1-3-5-6-8-19-9-12-21(13-10-19)23-15-14-22(17-24(23)26)25-16-11-20(7-4-2)18-27-25/h11,14-19,21H,3-10,12-13H2,1-2H3/t19-,21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6824 kcal/mol

Physical Properties
Molecular Weight: 367.552 g/mol	logS: -9.21844	SlogP: 7.69427	Reactive groups: 0

Topological Properties
Globularity: 0.0317619	Sterimol/B1: 2.14039	Sterimol/B2: 3.51654	Sterimol/B3: 3.61454
Sterimol/B4: 9.79694	Sterimol/L: 20.4779

Surface and Volume Properties
Accessible surface: 710.418	Positive charged surface: 497.14	Negative charged surface: 208.288	Volume: 399.75
Hydrophobic surface: 651.688	Hydrophilic surface: 58.73

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.