MMsINC Database Search


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MMsINC code: MMs03077062

Type: Neutral
Formula: C₁₆H₂₀N₄

SMILES:

n1c(N)c2CC(CCc2nc1N)Cc1ccccc1C

InChI:

InChI=1/C16H20N4/c1-10-4-2-3-5-12(10)8-11-6-7-14-13(9-11)15(17)20-16(18)19-14/h2-5,11H,6-9H2,1H3,(H4,17,18,19,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.475 kcal/mol

Physical Properties
Molecular Weight: 268.364 g/mol	logS: -4.22261	SlogP: 2.29693	Reactive groups: 0

Topological Properties
Globularity: 0.131116	Sterimol/B1: 2.16335	Sterimol/B2: 3.67717	Sterimol/B3: 5.59858
Sterimol/B4: 5.99178	Sterimol/L: 14.1789

Surface and Volume Properties
Accessible surface: 493.168	Positive charged surface: 334.447	Negative charged surface: 158.721	Volume: 271.125
Hydrophobic surface: 326.481	Hydrophilic surface: 166.687

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.