MMsINC Database Search


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

MMsINC code: MMs02918057

Type: Neutral
Formula: C₁₃H₂₀N₂O₂

SMILES:

Oc1ccc(cc1)C(=O)NCCCCN(C)C

InChI:

InChI=1/C13H20N2O2/c1-15(2)10-4-3-9-14-13(17)11-5-7-12(16)8-6-11/h5-8,16H,3-4,9-10H2,1-2H3,(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9906 kcal/mol

Physical Properties
Molecular Weight: 236.315 g/mol	logS: -1.47049	SlogP: 1.4638	Reactive groups: 0

Topological Properties
Globularity: 0.02076	Sterimol/B1: 2.42372	Sterimol/B2: 3.1267	Sterimol/B3: 3.56125
Sterimol/B4: 4.89151	Sterimol/L: 17.6368

Surface and Volume Properties
Accessible surface: 510.702	Positive charged surface: 386.737	Negative charged surface: 123.965	Volume: 248.25
Hydrophobic surface: 412.738	Hydrophilic surface: 97.964

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02918058
PUBCHEM-ZINC02759147