MMsINC Database Search


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MMsINC code: MMs00392251

Type: Tautomer
Formula: C₂₁H₂₅FN₆

SMILES:

Fc1ccccc1C(N1CCN(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/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.278 kcal/mol

Physical Properties
Molecular Weight: 380.471 g/mol	logS: -2.87172	SlogP: 2.75357	Reactive groups: 0

Topological Properties
Globularity: 0.159379	Sterimol/B1: 2.85562	Sterimol/B2: 3.92911	Sterimol/B3: 5.81821
Sterimol/B4: 8.74139	Sterimol/L: 16.7179

Surface and Volume Properties
Accessible surface: 628.963	Positive charged surface: 396.805	Negative charged surface: 201.036	Volume: 367.25
Hydrophobic surface: 598.262	Hydrophilic surface: 30.701

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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