MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03077063

Type: Neutral
Formula: C₁₆H₂₀N₄

SMILES:

n1c(N)c2CC(CCc2nc1N)Cc1cc(ccc1)C

InChI:

InChI=1/C16H20N4/c1-10-3-2-4-11(7-10)8-12-5-6-14-13(9-12)15(17)20-16(18)19-14/h2-4,7,12H,5-6,8-9H2,1H3,(H4,17,18,19,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.2382 kcal/mol

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

Topological Properties
Globularity: 0.128116	Sterimol/B1: 2.16361	Sterimol/B2: 4.55236	Sterimol/B3: 5.08241
Sterimol/B4: 5.60838	Sterimol/L: 15.1018

Surface and Volume Properties
Accessible surface: 512.423	Positive charged surface: 363.406	Negative charged surface: 149.017	Volume: 274.25
Hydrophobic surface: 342.611	Hydrophilic surface: 169.812

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.