MMsINC Database Search


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

MMsINC code: MMs00302892

Type: Neutral
Formula: C₁₃H₁₆N₂O

SMILES:

O=C1N(c2c(NC1(C)C)cccc2)CC=C

InChI:

InChI=1/C13H16N2O/c1-4-9-15-11-8-6-5-7-10(11)14-13(2,3)12(15)16/h4-8,14H,1,9H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3885 kcal/mol

Physical Properties
Molecular Weight: 216.284 g/mol	logS: -2.57693	SlogP: 2.4097	Reactive groups: 0

Topological Properties
Globularity: 0.162552	Sterimol/B1: 1.969	Sterimol/B2: 3.73496	Sterimol/B3: 4.72904
Sterimol/B4: 6.39815	Sterimol/L: 11.1216

Surface and Volume Properties
Accessible surface: 424.296	Positive charged surface: 265.174	Negative charged surface: 159.123	Volume: 223.25
Hydrophobic surface: 300.069	Hydrophilic surface: 124.227

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.