MMsINC Database Search


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

MMsINC code: MMs03317150

Type: Neutral
Formula: C₁₀H₂₀N₂O

SMILES:

O=C(N1CCN(CC1)C)C(CC)C

InChI:

InChI=1/C10H20N2O/c1-4-9(2)10(13)12-7-5-11(3)6-8-12/h9H,4-8H2,1-3H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8403 kcal/mol

Physical Properties
Molecular Weight: 184.283 g/mol	logS: -0.62997	SlogP: 0.8065	Reactive groups: 0

Topological Properties
Globularity: 0.110336	Sterimol/B1: 2.27269	Sterimol/B2: 2.8433	Sterimol/B3: 4.05835
Sterimol/B4: 5.81724	Sterimol/L: 12.0441

Surface and Volume Properties
Accessible surface: 409.433	Positive charged surface: 336.525	Negative charged surface: 72.9081	Volume: 204
Hydrophobic surface: 337.064	Hydrophilic surface: 72.369

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs03317151
PUBCHEM-ZINC05593194