MMsINC Database Search


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MMsINC code: MMs00381396

Type: Ionized
Formula: C₁₈H₂₈FN₆+

SMILES:

Fc1ccccc1C(N1CC[NH+](CC1)CC)c1nnnn1C(C)(C)C

InChI:

InChI=1/C18H27FN6/c1-5-23-10-12-24(13-11-23)16(14-8-6-7-9-15(14)19)17-20-21-22-25(17)18(2,3)4/h6-9,16H,5,10-13H2,1-4H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3788 kcal/mol

Physical Properties
Molecular Weight: 347.462 g/mol	logS: -2.3268	SlogP: 1.284	Reactive groups: 0

Topological Properties
Globularity: 0.19057	Sterimol/B1: 4.17254	Sterimol/B2: 4.74227	Sterimol/B3: 5.31529
Sterimol/B4: 5.78053	Sterimol/L: 14.2604

Surface and Volume Properties
Accessible surface: 579.157	Positive charged surface: 385.097	Negative charged surface: 161.176	Volume: 351.375
Hydrophobic surface: 470.868	Hydrophilic surface: 108.289

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

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Parent related molecule:

MMs00381394
ASINEX-ZINC04850231