MMsINC Database Search


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

MMsINC code: MMs03007337

Type: Neutral
Formula: C₁₃H₂₀N₂O

SMILES:

O=C(Nc1cc(N(CC)CC)ccc1)CC

InChI:

InChI=1/C13H20N2O/c1-4-13(16)14-11-8-7-9-12(10-11)15(5-2)6-3/h7-10H,4-6H2,1-3H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.206 kcal/mol

Physical Properties
Molecular Weight: 220.316 g/mol	logS: -2.37793	SlogP: 2.8813	Reactive groups: 0

Topological Properties
Globularity: 0.0547791	Sterimol/B1: 2.71267	Sterimol/B2: 3.37681	Sterimol/B3: 4.93724
Sterimol/B4: 5.10848	Sterimol/L: 15.0119

Surface and Volume Properties
Accessible surface: 478.033	Positive charged surface: 340.819	Negative charged surface: 137.214	Volume: 239.625
Hydrophobic surface: 353.924	Hydrophilic surface: 124.109

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.