MMsINC Database Search


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MMsINC code: MMs00140742

Type: Neutral
Formula: C₁₄H₁₉N₃

SMILES:

[nH]1c2c(nc1CN1CCCCCC1)cccc2

InChI:

InChI=1/C14H19N3/c1-2-6-10-17(9-5-1)11-14-15-12-7-3-4-8-13(12)16-14/h3-4,7-8H,1-2,5-6,9-11H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4606 kcal/mol

Physical Properties
Molecular Weight: 229.327 g/mol	logS: -2.46377	SlogP: 3.2053	Reactive groups: 0

Topological Properties
Globularity: 0.117448	Sterimol/B1: 2.64714	Sterimol/B2: 4.0532	Sterimol/B3: 4.14283
Sterimol/B4: 4.39557	Sterimol/L: 13.7301

Surface and Volume Properties
Accessible surface: 467.795	Positive charged surface: 338.253	Negative charged surface: 129.542	Volume: 241.375
Hydrophobic surface: 424.654	Hydrophilic surface: 43.141

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules

MMs00140744
ASINEX-ZINC00612220