MMsINC Database Search


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

MMsINC code: MMs00095657

Type: Neutral
Formula: C₁₆H₂₄N₄O

SMILES:

O=C(NC1CCCCC1)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C16H24N4O/c21-16(18-14-6-2-1-3-7-14)20-12-10-19(11-13-20)15-8-4-5-9-17-15/h4-5,8-9,14H,1-3,6-7,10-13H2,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.225 kcal/mol

Physical Properties
Molecular Weight: 288.395 g/mol	logS: -1.89319	SlogP: 2.2459	Reactive groups: 0

Topological Properties
Globularity: 0.0512511	Sterimol/B1: 2.31817	Sterimol/B2: 3.33849	Sterimol/B3: 3.80759
Sterimol/B4: 5.66206	Sterimol/L: 17.872

Surface and Volume Properties
Accessible surface: 551.388	Positive charged surface: 435.574	Negative charged surface: 115.815	Volume: 292.375
Hydrophobic surface: 496.912	Hydrophilic surface: 54.476

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.