MMsINC Database Search


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MMsINC code: MMs00319440

Type: Ionized
Formula: C₁₉H₂₈FN₆+

SMILES:

Fc1ccc(cc1)Cn1nnnc1CN1CC[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+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4358 kcal/mol

Physical Properties
Molecular Weight: 359.473 g/mol	logS: -2.4891	SlogP: 1.4265	Reactive groups: 0

Topological Properties
Globularity: 0.0838414	Sterimol/B1: 3.33282	Sterimol/B2: 4.7541	Sterimol/B3: 4.87417
Sterimol/B4: 5.76988	Sterimol/L: 17.715

Surface and Volume Properties
Accessible surface: 614.471	Positive charged surface: 414.229	Negative charged surface: 166.471	Volume: 357.625
Hydrophobic surface: 542.794	Hydrophilic surface: 71.677

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs00319438
ASINEX-ZINC04230412