MMsINC Database Search


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MMsINC code: MMs00378055

Type: Neutral
Formula: C₂₀H₂₅FN₆+2

SMILES:

Fc1ccc(cc1)Cn1nnnc1C([NH+]1CC[NH+](CC1)C)c1ccccc1

InChI:

InChI=1/C20H23FN6/c1-25-11-13-26(14-12-25)19(17-5-3-2-4-6-17)20-22-23-24-27(20)15-16-7-9-18(21)10-8-16/h2-10,19H,11-15H2,1H3/p+2/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.103 kcal/mol

Physical Properties
Molecular Weight: 368.46 g/mol	logS: -2.76147	SlogP: -0.275	Reactive groups: 0

Topological Properties
Globularity: 0.132429	Sterimol/B1: 3.66072	Sterimol/B2: 4.07996	Sterimol/B3: 5.06376
Sterimol/B4: 5.76127	Sterimol/L: 15.9795

Surface and Volume Properties
Accessible surface: 587.059	Positive charged surface: 415.641	Negative charged surface: 138.336	Volume: 365.125
Hydrophobic surface: 491.929	Hydrophilic surface: 95.13

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

MMs00378057
ASINEX-ZINC04847836