MMsINC Database Search


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MMsINC code: MMs00087780

Type: Ionized
Formula: C₁₄H₂₁N₄+

SMILES:

[NH+]1(CCCCC1)CCn1c2c(nc1N)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)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.7485 kcal/mol

Physical Properties
Molecular Weight: 245.35 g/mol	logS: -2.64886	SlogP: 0.9537	Reactive groups: 0

Topological Properties
Globularity: 0.0701253	Sterimol/B1: 2.98893	Sterimol/B2: 3.29726	Sterimol/B3: 3.77956
Sterimol/B4: 6.83507	Sterimol/L: 14.6788

Surface and Volume Properties
Accessible surface: 488.934	Positive charged surface: 367.8	Negative charged surface: 121.134	Volume: 259.5
Hydrophobic surface: 374.319	Hydrophilic surface: 114.615

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00087778
ASINEX-ZINC00186855