MMsINC Database Search


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MMsINC code: MMs00087779

Type: Tautomer
Formula: C₁₄H₂₀N₄

SMILES:

n1c2c(n(CCN3CCCCC3)c1N)cccc2

InChI:

InChI=1/C14H20N4/c15-14-16-12-6-2-3-7-13(12)18(14)11-10-17-8-4-1-5-9-17/h2-3,6-7H,1,4-5,8-11H2,(H2,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.5893 kcal/mol

Physical Properties
Molecular Weight: 244.342 g/mol	logS: -2.67325	SlogP: 2.3708	Reactive groups: 0

Topological Properties
Globularity: 0.0735429	Sterimol/B1: 2.95865	Sterimol/B2: 3.20873	Sterimol/B3: 3.77671
Sterimol/B4: 7.01088	Sterimol/L: 14.4649

Surface and Volume Properties
Accessible surface: 487.078	Positive charged surface: 354.045	Negative charged surface: 133.033	Volume: 253
Hydrophobic surface: 389.205	Hydrophilic surface: 97.873

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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:

MMs00087778
ASINEX-ZINC00186855