MMsINC Database Search


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MMsINC code: MMs00392252

Type: Ionized
Formula: C₂₁H₂₆FN₆+

SMILES:

Fc1ccccc1C(N1CC[NH+](CC1)C)c1nnnn1CCc1ccccc1

InChI:

InChI=1/C21H25FN6/c1-26-13-15-27(16-14-26)20(18-9-5-6-10-19(18)22)21-23-24-25-28(21)12-11-17-7-3-2-4-8-17/h2-10,20H,11-16H2,1H3/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1304 kcal/mol

Physical Properties
Molecular Weight: 381.479 g/mol	logS: -2.84733	SlogP: 1.33647	Reactive groups: 0

Topological Properties
Globularity: 0.113117	Sterimol/B1: 3.02775	Sterimol/B2: 4.26315	Sterimol/B3: 5.13121
Sterimol/B4: 6.55384	Sterimol/L: 17.5065

Surface and Volume Properties
Accessible surface: 635.384	Positive charged surface: 414.473	Negative charged surface: 186.871	Volume: 382.125
Hydrophobic surface: 559.827	Hydrophilic surface: 75.557

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

search links for this molecule:

Parent related molecule:

MMs00392250
ASINEX-ZINC04875435