MMsINC Database Search


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

MMsINC code: MMs00797299

Type: Neutral
Formula: C₁₂H₂₄N₂O

SMILES:

O=C(N(CC)CC)N1CCCCC1CC

InChI:

InChI=1/C12H24N2O/c1-4-11-9-7-8-10-14(11)12(15)13(5-2)6-3/h11H,4-10H2,1-3H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.879 kcal/mol

Physical Properties
Molecular Weight: 212.337 g/mol	logS: -1.3299	SlogP: 2.7127	Reactive groups: 0

Topological Properties
Globularity: 0.118288	Sterimol/B1: 2.52823	Sterimol/B2: 3.04098	Sterimol/B3: 3.19921
Sterimol/B4: 7.05168	Sterimol/L: 10.9284

Surface and Volume Properties
Accessible surface: 435.874	Positive charged surface: 342.108	Negative charged surface: 93.7659	Volume: 232.375
Hydrophobic surface: 358.163	Hydrophilic surface: 77.711

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.