MMsINC Database Search


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

MMsINC code: MMs02649183

Type: Neutral
Formula: C₁₃H₁₉NO

SMILES:

Oc1ccccc1CN(CC(C)=C)CC

InChI:

InChI=1/C13H19NO/c1-4-14(9-11(2)3)10-12-7-5-6-8-13(12)15/h5-8,15H,2,4,9-10H2,1,3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8574 kcal/mol

Physical Properties
Molecular Weight: 205.301 g/mol	logS: -1.73477	SlogP: 3.0566	Reactive groups: 0

Topological Properties
Globularity: 0.204459	Sterimol/B1: 2.40811	Sterimol/B2: 2.49176	Sterimol/B3: 4.77941
Sterimol/B4: 7.11026	Sterimol/L: 12.0179

Surface and Volume Properties
Accessible surface: 438.139	Positive charged surface: 289.595	Negative charged surface: 148.544	Volume: 228.875
Hydrophobic surface: 346.331	Hydrophilic surface: 91.808

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs02649184
PUBCHEM-ZINC00277570