MMsINC Database Search


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MMsINC code: MMs01211311

Type: Neutral
Formula: C₂₀H₂₄F₂N₂O

SMILES:

Fc1cc(F)ccc1Cn1c2c(CCCC2)c(C)c1C(=O)NCCC

InChI:

InChI=1/C20H24F2N2O/c1-3-10-23-20(25)19-13(2)16-6-4-5-7-18(16)24(19)12-14-8-9-15(21)11-17(14)22/h8-9,11H,3-7,10,12H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6069 kcal/mol

Physical Properties
Molecular Weight: 346.421 g/mol	logS: -4.15728	SlogP: 4.40796	Reactive groups: 0

Topological Properties
Globularity: 0.110236	Sterimol/B1: 3.14809	Sterimol/B2: 4.3633	Sterimol/B3: 4.47556
Sterimol/B4: 7.23834	Sterimol/L: 15.3441

Surface and Volume Properties
Accessible surface: 572.42	Positive charged surface: 378.911	Negative charged surface: 193.509	Volume: 332
Hydrophobic surface: 503.307	Hydrophilic surface: 69.113

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.