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MMsINC code: MMs00380257

Type: Tautomer
Formula: C₂₁H₃₁FN₆+2

SMILES:

Fc1ccc(cc1)C([NH+]1CC[NH+](CC1)CC=C)c1nnnn1C1CCCCC1

InChI:

InChI=1/C21H29FN6/c1-2-12-26-13-15-27(16-14-26)20(17-8-10-18(22)11-9-17)21-23-24-25-28(21)19-6-4-3-5-7-19/h2,8-11,19-20H,1,3-7,12-16H2/p+2/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9468 kcal/mol

Physical Properties
Molecular Weight: 386.519 g/mol	logS: -2.96094	SlogP: 0.5672	Reactive groups: 0

Topological Properties
Globularity: 0.0931453	Sterimol/B1: 2.93206	Sterimol/B2: 3.63938	Sterimol/B3: 4.90325
Sterimol/B4: 8.87986	Sterimol/L: 17.1738

Surface and Volume Properties
Accessible surface: 657.208	Positive charged surface: 456.076	Negative charged surface: 167.892	Volume: 394
Hydrophobic surface: 551.368	Hydrophilic surface: 105.84

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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Parent related molecule:

MMs00380256
ASINEX-ZINC04849728