MMsINC Database Search


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MMsINC code: MMs00084849

Type: Neutral
Formula: C₁₄H₁₉N₃

SMILES:

n1c2c(n(c1)CCN1CCCCC1)cccc2

InChI:

InChI=1/C14H19N3/c1-4-8-16(9-5-1)10-11-17-12-15-13-6-2-3-7-14(13)17/h2-3,6-7,12H,1,4-5,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.68 kcal/mol

Physical Properties
Molecular Weight: 229.327 g/mol	logS: -2.35063	SlogP: 2.7886	Reactive groups: 0

Topological Properties
Globularity: 0.0762557	Sterimol/B1: 2.8736	Sterimol/B2: 3.25251	Sterimol/B3: 3.83124
Sterimol/B4: 5.9356	Sterimol/L: 14.4101

Surface and Volume Properties
Accessible surface: 470.725	Positive charged surface: 346.893	Negative charged surface: 123.832	Volume: 243.125
Hydrophobic surface: 440.29	Hydrophilic surface: 30.435

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules

MMs00084851
ASINEX-ZINC00176115