MMsINC Database Search


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MMsINC code: MMs01198576

Type: Neutral
Formula: C₂₄H₂₄F₂N₄O

SMILES:

Fc1ccc(cc1)Cc1c(nc(nc1N1CCN(CC1)C(=O)c1ccc(F)cc1)C)C

InChI:

InChI=1/C24H24F2N4O/c1-16-22(15-18-3-7-20(25)8-4-18)23(28-17(2)27-16)29-11-13-30(14-12-29)24(31)19-5-9-21(26)10-6-19/h3-10H,11-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.95 kcal/mol

Physical Properties
Molecular Weight: 422.479 g/mol	logS: -5.2083	SlogP: 3.92481	Reactive groups: 0

Topological Properties
Globularity: 0.124801	Sterimol/B1: 2.87784	Sterimol/B2: 5.12713	Sterimol/B3: 5.55209
Sterimol/B4: 7.30484	Sterimol/L: 17.3023

Surface and Volume Properties
Accessible surface: 668.729	Positive charged surface: 396.85	Negative charged surface: 271.879	Volume: 393.875
Hydrophobic surface: 603.776	Hydrophilic surface: 64.953

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

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Ions/Tautomers related molecules: no related molecules available.