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MMsINC code: MMs01738739

Type: Neutral
Formula: C₁₆H₂₀N₄O

SMILES:

OC(CN(c1ccccc1)c1ccccc1)CNC(N)=N

InChI:

InChI=1/C16H20N4O/c17-16(18)19-11-15(21)12-20(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15,21H,11-12H2,(H4,17,18,19)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7878 kcal/mol

Physical Properties
Molecular Weight: 284.363 g/mol	logS: -3.25415	SlogP: 1.66867	Reactive groups: 0

Topological Properties
Globularity: 0.125883	Sterimol/B1: 2.45709	Sterimol/B2: 3.54477	Sterimol/B3: 4.10151
Sterimol/B4: 9.56593	Sterimol/L: 14.1794

Surface and Volume Properties
Accessible surface: 539.94	Positive charged surface: 348.901	Negative charged surface: 191.039	Volume: 287.625
Hydrophobic surface: 363.222	Hydrophilic surface: 176.718

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01738740
IBS-ZINC00492770