MMsINC Database Search


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MMsINC code: MMs01137816

Type: Neutral
Formula: C₂₅H₂₉FN₂O

SMILES:

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

InChI:

InChI=1/C25H29FN2O/c1-4-5-6-7-15-27-25(29)23-17-24(20-11-13-21(26)14-12-20)28(19(23)3)22-10-8-9-18(2)16-22/h8-14,16-17H,4-7,15H2,1-3H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8252 kcal/mol

Physical Properties
Molecular Weight: 392.518 g/mol	logS: -7.24421	SlogP: 6.21034	Reactive groups: 0

Topological Properties
Globularity: 0.0304738	Sterimol/B1: 3.68997	Sterimol/B2: 4.2088	Sterimol/B3: 5.76129
Sterimol/B4: 6.38917	Sterimol/L: 21.0453

Surface and Volume Properties
Accessible surface: 725.982	Positive charged surface: 467.462	Negative charged surface: 258.52	Volume: 406.625
Hydrophobic surface: 656.402	Hydrophilic surface: 69.58

Pharmacophoric Properties
Hydrogen bond donors: 1	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.