MMsINC Database Search


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MMsINC code: MMs01152741

Type: Neutral
Formula: C₂₁H₂₀F₂N₄O

SMILES:

Fc1ccccc1-c1nn(C)c(c1)C(=O)N1CCN(CC1)c1ccccc1F

InChI:

InChI=1/C21H20F2N4O/c1-25-20(14-18(24-25)15-6-2-3-7-16(15)22)21(28)27-12-10-26(11-13-27)19-9-5-4-8-17(19)23/h2-9,14H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.52 kcal/mol

Physical Properties
Molecular Weight: 382.414 g/mol	logS: -4.76372	SlogP: 3.6869	Reactive groups: 0

Topological Properties
Globularity: 0.0526412	Sterimol/B1: 1.98768	Sterimol/B2: 3.64227	Sterimol/B3: 4.08818
Sterimol/B4: 9.76519	Sterimol/L: 16.7859

Surface and Volume Properties
Accessible surface: 616.365	Positive charged surface: 392.586	Negative charged surface: 223.779	Volume: 351.25
Hydrophobic surface: 557.24	Hydrophilic surface: 59.125

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.