MMsINC Database Search


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MMsINC code: MMs00392244

Type: Neutral
Formula: C₂₂H₂₉FN₆+2

SMILES:

Fc1ccccc1C([NH+]1CC[NH+](CC1)CC)c1nnnn1CCc1ccccc1

InChI:

InChI=1/C22H27FN6/c1-2-27-14-16-28(17-15-27)21(19-10-6-7-11-20(19)23)22-24-25-26-29(22)13-12-18-8-4-3-5-9-18/h3-11,21H,2,12-17H2,1H3/p+2/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.978 kcal/mol

Physical Properties
Molecular Weight: 396.514 g/mol	logS: -3.15015	SlogP: 0.30947	Reactive groups: 0

Topological Properties
Globularity: 0.0954581	Sterimol/B1: 3.95417	Sterimol/B2: 4.14286	Sterimol/B3: 4.75067
Sterimol/B4: 6.16159	Sterimol/L: 18.7068

Surface and Volume Properties
Accessible surface: 657.479	Positive charged surface: 424.707	Negative charged surface: 199.826	Volume: 400.125
Hydrophobic surface: 570.736	Hydrophilic surface: 86.743

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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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Ions/Tautomers related molecules

MMs00392246
ASINEX-ZINC04875428