MMsINC Database Search


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MMsINC code: MMs00319439

Type: Tautomer
Formula: C₁₉H₂₉FN₆+2

SMILES:

Fc1ccc(cc1)Cn1nnnc1C[NH+]1CC[NH+](CC1)C1CCCCC1

InChI:

InChI=1/C19H27FN6/c20-17-8-6-16(7-9-17)14-26-19(21-22-23-26)15-24-10-12-25(13-11-24)18-4-2-1-3-5-18/h6-9,18H,1-5,10-15H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8068 kcal/mol

Physical Properties
Molecular Weight: 360.481 g/mol	logS: -2.46471	SlogP: 0.0094	Reactive groups: 0

Topological Properties
Globularity: 0.106388	Sterimol/B1: 2.7287	Sterimol/B2: 4.88731	Sterimol/B3: 5.43052
Sterimol/B4: 5.99509	Sterimol/L: 16.382

Surface and Volume Properties
Accessible surface: 619.243	Positive charged surface: 434.366	Negative charged surface: 151.221	Volume: 361.875
Hydrophobic surface: 542.842	Hydrophilic surface: 76.401

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
Chiral centers: 0

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:

MMs00319438
ASINEX-ZINC04230412