MMsINC Database Search


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MMsINC code: MMs00378097

Type: Ionized
Formula: C₂₀H₂₃F₂N₆+

SMILES:

Fc1ccc(cc1)C(N1CC[NH+](CC1)C)c1nnnn1Cc1ccc(F)cc1

InChI:

InChI=1/C20H22F2N6/c1-26-10-12-27(13-11-26)19(16-4-8-18(22)9-5-16)20-23-24-25-28(20)14-15-2-6-17(21)7-3-15/h2-9,19H,10-14H2,1H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7869 kcal/mol

Physical Properties
Molecular Weight: 385.442 g/mol	logS: -3.08084	SlogP: 1.2812	Reactive groups: 0

Topological Properties
Globularity: 0.271673	Sterimol/B1: 2.03735	Sterimol/B2: 4.57244	Sterimol/B3: 5.29792
Sterimol/B4: 10.247	Sterimol/L: 14.5612

Surface and Volume Properties
Accessible surface: 608.198	Positive charged surface: 372.161	Negative charged surface: 202.587	Volume: 366.875
Hydrophobic surface: 522.109	Hydrophilic surface: 86.089

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00378095
ASINEX-ZINC04847850