MMsINC Database Search


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

MMsINC code: MMs02615429

Type: Neutral
Formula: C₁₄H₁₆N₂O₂

SMILES:

O1CCCC1CNC(=O)c1c2[nH]ccc2ccc1

InChI:

InChI=1/C14H16N2O2/c17-14(16-9-11-4-2-8-18-11)12-5-1-3-10-6-7-15-13(10)12/h1,3,5-7,11,15H,2,4,8-9H2,(H,16,17)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8756 kcal/mol

Physical Properties
Molecular Weight: 244.294 g/mol	logS: -2.51593	SlogP: 2.0767	Reactive groups: 0

Topological Properties
Globularity: 0.0310274	Sterimol/B1: 2.55789	Sterimol/B2: 2.83133	Sterimol/B3: 3.49512
Sterimol/B4: 6.51436	Sterimol/L: 15.5971

Surface and Volume Properties
Accessible surface: 482.953	Positive charged surface: 316.969	Negative charged surface: 159.6	Volume: 239.5
Hydrophobic surface: 394.767	Hydrophilic surface: 88.186

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.