MMsINC Database Search


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

MMsINC code: MMs00852494

Type: Neutral
Formula: C₁₃H₁₆N₂O

SMILES:

O=C(NCCn1c2c(cc1C)cccc2)C

InChI:

InChI=1/C13H16N2O/c1-10-9-12-5-3-4-6-13(12)15(10)8-7-14-11(2)16/h3-6,9H,7-8H2,1-2H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3343 kcal/mol

Physical Properties
Molecular Weight: 216.284 g/mol	logS: -2.06211	SlogP: 2.35222	Reactive groups: 0

Topological Properties
Globularity: 0.05988	Sterimol/B1: 2.31499	Sterimol/B2: 2.93197	Sterimol/B3: 3.7587
Sterimol/B4: 8.09576	Sterimol/L: 13.8743

Surface and Volume Properties
Accessible surface: 457.255	Positive charged surface: 273.594	Negative charged surface: 178.097	Volume: 227.375
Hydrophobic surface: 395.193	Hydrophilic surface: 62.062

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.