MMsINC Database Search


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

MMsINC code: MMs00043346

Type: Neutral
Formula: C₁₂H₂₀N₂O

SMILES:

O=C(N(CC)CC)c1[nH]c(C)c(C)c1C

InChI:

InChI=1/C12H20N2O/c1-6-14(7-2)12(15)11-9(4)8(3)10(5)13-11/h13H,6-7H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.175 kcal/mol

Physical Properties
Molecular Weight: 208.305 g/mol	logS: -1.30991	SlogP: 2.42196	Reactive groups: 0

Topological Properties
Globularity: 0.159876	Sterimol/B1: 3.52259	Sterimol/B2: 3.64027	Sterimol/B3: 4.60799
Sterimol/B4: 4.88392	Sterimol/L: 12.7028

Surface and Volume Properties
Accessible surface: 442.197	Positive charged surface: 295.665	Negative charged surface: 146.532	Volume: 229
Hydrophobic surface: 347.384	Hydrophilic surface: 94.813

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