MMsINC Database Search


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MMsINC code: MMs03649499

Type: Neutral
Formula: C₁₆H₂₀N₄

SMILES:

n1ccccc1C(N1CCNCC1)c1ccncc1C

InChI:

InChI=1/C16H20N4/c1-13-12-18-7-5-14(13)16(15-4-2-3-6-19-15)20-10-8-17-9-11-20/h2-7,12,16-17H,8-11H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.531 kcal/mol

Physical Properties
Molecular Weight: 268.364 g/mol	logS: -0.73712	SlogP: 1.87512	Reactive groups: 0

Topological Properties
Globularity: 0.260755	Sterimol/B1: 2.10221	Sterimol/B2: 3.86983	Sterimol/B3: 6.05387
Sterimol/B4: 7.28262	Sterimol/L: 11.304

Surface and Volume Properties
Accessible surface: 489.613	Positive charged surface: 388.28	Negative charged surface: 101.333	Volume: 273.875
Hydrophobic surface: 439.518	Hydrophilic surface: 50.095

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs03649500
PUBCHEM-ZINC06268679