MMsINC Database Search


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MMsINC code: MMs01024588

Type: Neutral
Formula: C₂₄H₂₀F₂N₂O₂

SMILES:

Fc1ccc(cc1)CNCc1c2c(n(Cc3ccc(F)cc3)c1C(O)=O)cccc2

InChI:

InChI=1/C24H20F2N2O2/c25-18-9-5-16(6-10-18)13-27-14-21-20-3-1-2-4-22(20)28(23(21)24(29)30)15-17-7-11-19(26)12-8-17/h1-12,27H,13-15H2,(H,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5808 kcal/mol

Physical Properties
Molecular Weight: 406.432 g/mol	logS: -5.55737	SlogP: 5.755	Reactive groups: 0

Topological Properties
Globularity: 0.0690986	Sterimol/B1: 2.46594	Sterimol/B2: 3.38964	Sterimol/B3: 4.15334
Sterimol/B4: 9.04839	Sterimol/L: 18.4488

Surface and Volume Properties
Accessible surface: 656.737	Positive charged surface: 349.889	Negative charged surface: 302.132	Volume: 378
Hydrophobic surface: 559.786	Hydrophilic surface: 96.951

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.