MMsINC Database Search


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MMsINC code: MMs01954333

Type: Neutral
Formula: C₁₆H₂₀N₄

SMILES:

n1cnc2c(n(c3c2cccc3)C)c1NCCCCC

InChI:

InChI=1/C16H20N4/c1-3-4-7-10-17-16-15-14(18-11-19-16)12-8-5-6-9-13(12)20(15)2/h5-6,8-9,11H,3-4,7,10H2,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.3763 kcal/mol

Physical Properties
Molecular Weight: 268.364 g/mol	logS: -3.95427	SlogP: 4.0828	Reactive groups: 0

Topological Properties
Globularity: 0.013186	Sterimol/B1: 2.4239	Sterimol/B2: 2.6462	Sterimol/B3: 3.97819
Sterimol/B4: 6.04741	Sterimol/L: 17.9723

Surface and Volume Properties
Accessible surface: 542.095	Positive charged surface: 394.847	Negative charged surface: 141.354	Volume: 279.875
Hydrophobic surface: 441.041	Hydrophilic surface: 101.054

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

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Ions/Tautomers related molecules: no related molecules available.