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MMsINC code: MMs00788821

Type: Neutral
Formula: C₁₄H₁₉N₃

SMILES:

n1c2c(n(CC)c1CN1CCCC1)cccc2

InChI:

InChI=1/C14H19N3/c1-2-17-13-8-4-3-7-12(13)15-14(17)11-16-9-5-6-10-16/h3-4,7-8H,2,5-6,9-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6097 kcal/mol

Physical Properties
Molecular Weight: 229.327 g/mol	logS: -2.28145	SlogP: 3.1848	Reactive groups: 0

Topological Properties
Globularity: 0.0919489	Sterimol/B1: 2.46082	Sterimol/B2: 3.03943	Sterimol/B3: 3.71365
Sterimol/B4: 7.66921	Sterimol/L: 13.7419

Surface and Volume Properties
Accessible surface: 472.43	Positive charged surface: 339.053	Negative charged surface: 133.377	Volume: 246.625
Hydrophobic surface: 423.495	Hydrophilic surface: 48.935

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

MMs00788822
CHEMBRIDGE-ZINC04810250